chempirical

Anacetrapib

C30H25F10NO3CAS 875446-37-0637.52 g/mol

Open in Covalent MOL file
OFFFFNOOFFFFFF
Alkyl halideAryl halideCarbamateEther

Properties

Molecular formula
C30H25F10NO3
Molar mass
637.52 g/mol
Exact mass
637.1675 Da
logP
9.76Crippen estimate
Polar surface area
38.8 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
6
Stereocentres
R, Sin SMILES atom order

Hazards

Not classified as hazardous under GHS by 37 ECHA notifiers. Aggregated from 37 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
875446-37-0
SMILES
COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1C
InChIKey
MZZLGJHLQGUVPN-HAWMADMCSA-N
InChI
InChI=1S/C30H25F10NO3/c1-14(2)22-11-23(25(43-4)12-24(22)31)21-6-5-18(28(32,33)34)9-17(21)13-41-15(3)26(44-27(41)42)16-7-19(29(35,36)37)10-20(8-16)30(38,39)40/h5-12,14-15,26H,13H2,1-4H3/t15-,26-/m0/s1

Weigh it out

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

Names and synonyms

4 names
  • 2-Oxazolidinone, 5-[3,5-bis(trifluoromethyl)phenyl]-3-[[4′-fluoro-2′-methoxy-5′-(1-methylethyl)-4-(trifluoromethyl)[1,1′-biphenyl]-2-yl]methyl]-4-methyl-, (4S,5R)-
  • (4S,5R)-5-[3,5-Bis(trifluoromethyl)phenyl]-3-[[4′-fluoro-2′-methoxy-5′-(1-methylethyl)-4-(trifluoromethyl)[1,1′-biphenyl]-2-yl]methyl]-4-methyl-2-oxazolidinone
  • (4S,5R)-5-[3,5-Bis(trifluoromethyl)phenyl]-3-[[4′-fluoro-5′-isopropyl-2′-methoxy-4-(trifluoromethyl)biphenyl-2-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
  • MK 0859

Work with Anacetrapib

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

2-Fluoro-5-(trifluoromethyl)anisole261951-78-434 % similar 1-Bromo-4-fluoro-5-isopropyl-2-methoxybenzene944317-92-432 % similar Torcetrapib262352-17-032 % similar 4-QuinazolineAcetic Acid 8-Fluoro-1,2,3,4-Tetrahydro-3-[2-Methoxy-5-(TrifluoroMethyl)Phenyl]-2-Oxo-Methyl ester917389-21-032 % similar 4-Fluoro-5-isopropyl-2-methoxyphenylboronic acid875446-29-031 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia