chempirical

Dutasteride

C27H30F6N2O2CAS 164656-23-9528.54 g/mol

Open in Covalent MOL file
ONHONHFFFFFF
AlkeneAlkyl halide

Properties

Molecular formula
C27H30F6N2O2
Molar mass
528.54 g/mol
Exact mass
528.2211 Da
Melting point
254–258 °C
logP
8.07Crippen estimate
Polar surface area
65.2 Ų
H-bond donors / acceptors
2 / 2
Rotatable bonds
2
Stereocentres
R, R, S, S, S, S, Sin SMILES atom order

Identifiers

CAS number
164656-23-9
SMILES
C[C@]12C=CC(O)=N[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C(O)=Nc3cc(C(F)(F)F)ccc3C(F)(F)F)CC[C@@H]12
InChIKey
JWJOTENAMICLJG-QWBYCMEYSA-N
InChI
InChI=1S/C27H30F6N2O2/c1-24-11-9-17-15(4-8-21-25(17,2)12-10-22(36)35-21)16(24)6-7-19(24)23(37)34-20-13-14(26(28,29)30)3-5-18(20)27(31,32)33/h3,5,10,12-13,15-17,19,21H,4,6-9,11H2,1-2H3,(H,34,37)(H,35,36)/t15-,16-,17-,19+,21+,24-,25+/m0/s1

Weigh it out

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

Names and synonyms

9 names
  • 1H-Indeno[5,4-f]quinoline-7-carboxamide, N-[2,5-bis(trifluoromethyl)phenyl]-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-4a,6a-dimethyl-2-oxo-, (4aR,4bS,6aS,7S,9aS,9bS,11aR)-
  • 4-Azaandrost-1-ene-17-carboxamide, N-[2,5-bis(trifluoromethyl)phenyl]-3-oxo-, (5α,17β)-
  • (4aR,4bS,6aS,7S,9aS,9bS,11aR)-N-[2,5-Bis(trifluoromethyl)phenyl]-2,4a,4b,5,6,6a,7,8,9,9a,9b,10,11,11a-tetradecahydro-4a,6a-dimethyl-2-oxo-1H-indeno[5,4-f]quinoline-7-carboxamide
  • GG 745
  • GI 198745
  • Avodart
  • Veltride
  • Avolve
  • (5α,17β)-N-[(2,5-Bis(trifluoromethyl)phenyl]-3-oxo-4-aza-5-androst-1-ene-17-carboxamide

Work with Dutasteride

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

Finasteride98319-26-762 % similar 3-Oxo-4-aza-5α-androst-1-ene-17β-carboxylic acid104239-97-657 % similar 3-Oxo-4-aza-5α-androstane-17β-carboxylic acid103335-55-333 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook