chempirical

Delamanid

C25H25F3N4O6CAS 681492-22-8534.49 g/mol

Open in Covalent MOL file
ONOOFFFNN+OO−NO
Alkyl halideEtherNitroTertiary amine

Properties

Molecular formula
C25H25F3N4O6
Molar mass
534.49 g/mol
Exact mass
534.1726 Da
Melting point
195–196 °C
logP
4.97Crippen estimate
Polar surface area
101.1 Ų
H-bond donors / acceptors
0 / 8
Rotatable bonds
8
Stereocentres
Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
681492-22-8
SMILES
C[C@]1(COc2ccc(N3CCC(Oc4ccc(OC(F)(F)F)cc4)CC3)cc2)Cn2cc([N+](=O)[O-])nc2O1
InChIKey
XDAOLTSRNUSPPH-XMMPIXPASA-N
InChI
InChI=1S/C25H25F3N4O6/c1-24(15-31-14-22(32(33)34)29-23(31)38-24)16-35-18-4-2-17(3-5-18)30-12-10-20(11-13-30)36-19-6-8-21(9-7-19)37-25(26,27)28/h2-9,14,20H,10-13,15-16H2,1H3/t24-/m1/s1

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Names and synonyms

5 names
  • Imidazo[2,1-b]oxazole, 2,3-dihydro-2-methyl-6-nitro-2-[[4-[4-[4-(trifluoromethoxy)phenoxy]-1-piperidinyl]phenoxy]methyl]-, (2R)-
  • (2R)-2,3-Dihydro-2-methyl-6-nitro-2-[[4-[4-[4-(trifluoromethoxy)phenoxy]-1-piperidinyl]phenoxy]methyl]imidazo[2,1-b]oxazole
  • OPC 67683
  • (2R)-2-Methyl-6-nitro-2-[[4-[4-[4-(trifluoromethoxy)phenoxy]piperidin-1-yl]phenoxy]methyl]-3H-imidazo[2,1-b][1,3]oxazole
  • Deltyba

Work with Delamanid

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

PA 824187235-37-648 % similar 4-(Trifluoromethoxy)nitrobenzene713-65-534 % similar 4-[4-(Trifluoromethoxy)phenoxy]piperidine287952-67-433 % similar Telacebec1334719-95-732 % similar 1-(4-Methoxyphenyl)-4-(4-nitrophenyl)piperazine74852-61-231 % similar 1,1-Dimethylethyl 4-(6-nitro-3-pyridinyl)-1-piperazinecarboxylate571189-16-731 % similar

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

Elsewhere

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