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C₂₉H₂₈F₄N₄O₄CAS 917389-32-3572.56 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Carboxylic acid Ether Guanidine Tertiary amine

Properties

Molecular formula: C₂₉H₂₈F₄N₄O₄
Molar mass: 572.56 g/mol
Exact mass: 572.2047 Da
logP: 5.71Crippen estimate
Polar surface area: 77.8 Å²
H-bond donors / acceptors: 1 / 7
Rotatable bonds: 6
Stereocentres: Sin SMILES atom order

Hazards

Warning

H361 Suspected of damaging fertility or the unborn child97.2% of notifiers
H373 May causes damage to organs through prolonged or repeated exposure100% of notifiers

Aggregated from 36 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P280, P318, P319, P405, P501

Identifiers

CAS number

917389-32-3

SMILES

COc1cccc(N2CCN(C3=Nc4c(F)cccc4[C@H](CC(=O)O)N3c3cc(C(F)(F)F)ccc3OC)CC2)c1

InChIKey

FWYSMLBETOMXAG-QHCPKHFHSA-N

InChI

InChI=1S/C29H28F4N4O4/c1-40-20-6-3-5-19(16-20)35-11-13-36(14-12-35)28-34-27-21(7-4-8-22(27)30)23(17-26(38)39)37(28)24-15-18(29(31,32)33)9-10-25(24)41-2/h3-10,15-16,23H,11-14,17H2,1-2H3,(H,38,39)/t23-/m0/s1

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Type any one amount. The others follow from the molar mass.

Names and synonyms

5 names

4-Quinazolineacetic acid, 8-fluoro-3,4-dihydro-2-[4-(3-methoxyphenyl)-1-piperazinyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-, (4S)-
(4S)-8-Fluoro-3,4-dihydro-2-[4-(3-methoxyphenyl)-1-piperazinyl]-3-[2-methoxy-5-(trifluoromethyl)phenyl]-4-quinazolineacetic acid
AIC 246
Prevymis
(S)-2-(8-Fluoro-3-(2-methoxy-5-(trifluoromethyl)phenyl)-2-(4-(3-methoxyphenyl)piperazin-1-yl)-3,4-dihydroquinazolin-4-yl)acetic acid

Work with Letermovir

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-QuinazolineAcetic Acid 8-Fluoro-1,2,3,4-Tetrahydro-3-[2-Methoxy-5-(TrifluoroMethyl)Phenyl]-2-Oxo-Methyl ester917389-21-047 % similar 3-Amino-3-(3-methoxyphenyl)propionic acid68208-19-532 % similar 1-(3-Methoxyphenyl)piperazine16015-71-732 % similar 3-(Boc-amino)-3-(3-methoxyphenyl)propionic acid284493-53-432 % similar (βR)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-3-(trifluoromethyl)benzenebutanoic acid269726-75-231 % similar (βS)-β-[[(9H-Fluoren-9-ylmethoxy)carbonyl]amino]-3-(trifluoromethyl)benzenebutanoic acid270065-78-631 % similar (3-Methoxyphenyl)acetic acid1798-09-031 % similar Fmoc-N-(2,4,6-trimethoxybenzyl)-glycine166881-43-231 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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