3-methyl-4-[[(1S)-2,2,2-trifluoro-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]amino]benzonitrile

C29H39F3N2O — CID 146628025

IUPAC3-methyl-4-[[(1S)-2,2,2-trifluoro-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]amino]benzonitrile
SMILESCc1cc(C#N)ccc1N[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C)C(F)(F)F
InChIInChI=1S/C29H39F3N2O/c1-17-14-18(16-33)4-9-25(17)34-26(29(30,31)32)24-8-7-23-22-6-5-19-15-27(2,35)12-10-20(19)21(22)11-13-28(23,24)3/h4,9,14,19-24,26,34-35H,5-8,10-13,15H2,1-3H3/t19-,20+,21-,22-,23+,24-,26+,27-,28+/m1/s1
InChIKeyARGVETJZFAECMR-FKRVCEQWSA-N
MW488.64 g/mol
LogP7.23
Rot. Bonds3

About 3-methyl-4-[[(1S)-2,2,2-trifluoro-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]amino]benzonitrile

3-methyl-4-[[(1S)-2,2,2-trifluoro-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]amino]benzonitrile (PubChem CID 146628025) has the molecular formula C29H39F3N2O and a molecular weight of 488.64 g/mol. Its IUPAC name is 3-methyl-4-[[(1S)-2,2,2-trifluoro-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]amino]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[[(1S)-2,2,2-trifluoro-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]amino]benzonitrile
PubChem CID146628025
Molecular FormulaC29H39F3N2O
Molecular Weight488.64 g/mol
Exact Mass488.30
IUPAC Name3-methyl-4-[[(1S)-2,2,2-trifluoro-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]amino]benzonitrile
SMILESCc1cc(C#N)ccc1N[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C)C(F)(F)F
InChIInChI=1S/C29H39F3N2O/c1-17-14-18(16-33)4-9-25(17)34-26(29(30,31)32)24-8-7-23-22-6-5-19-15-27(2,35)12-10-20(19)21(22)11-13-28(23,24)3/h4,9,14,19-24,26,34-35H,5-8,10-13,15H2,1-3H3/t19-,20+,21-,22-,23+,24-,26+,27-,28+/m1/s1
InChIKeyARGVETJZFAECMR-FKRVCEQWSA-N
XLogP7.23
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.64
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-methyl-4-[[(1S)-2,2,2-trifluoro-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]amino]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[[(1S)-2,2,2-trifluoro-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]amino]benzonitrile?
The IUPAC name of 3-methyl-4-[[(1S)-2,2,2-trifluoro-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]amino]benzonitrile (CID 146628025) is 3-methyl-4-[[(1S)-2,2,2-trifluoro-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]amino]benzonitrile.
What is the SMILES notation for 3-methyl-4-[[(1S)-2,2,2-trifluoro-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]amino]benzonitrile?
The canonical SMILES for 3-methyl-4-[[(1S)-2,2,2-trifluoro-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]amino]benzonitrile is Cc1cc(C#N)ccc1N[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@](C)(O)CC[C@@H]4[C@H]3CC[C@]12C)C(F)(F)F.
What is the InChIKey of 3-methyl-4-[[(1S)-2,2,2-trifluoro-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]amino]benzonitrile?
The InChIKey is ARGVETJZFAECMR-FKRVCEQWSA-N. The full InChI is InChI=1S/C29H39F3N2O/c1-17-14-18(16-33)4-9-25(17)34-26(29(30,31)32)24-8-7-23-22-6-5-19-15-27(2,35)12-10-20(19)21(22)11-13-28(23,24)3/h4,9,14,19-24,26,34-35H,5-8,10-13,15H2,1-3H3/t19-,20+,21-,22-,23+,24-,26+,27-,28+/m1/s1.
What are the key properties of 3-methyl-4-[[(1S)-2,2,2-trifluoro-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]amino]benzonitrile?
3-methyl-4-[[(1S)-2,2,2-trifluoro-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]amino]benzonitrile has a molecular weight of 488.64 g/mol, XLogP of 7.23, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[[(1S)-2,2,2-trifluoro-1-[(3R,5R,8R,9R,10S,13S,14S,17S)-3-hydroxy-3,13-dimethyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]amino]benzonitrile is sourced from PubChem (CID 146628025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).