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

C23H32F3N3O2 — CID 163895965

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

1-[(3R,5R,9R,14S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1,2,4-triazol-1-yl)ethanone (PubChem CID 163895965) has the molecular formula C23H32F3N3O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 1-[(3R,5R,9R,14S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1,2,4-triazol-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-[(3R,5R,9R,14S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1,2,4-triazol-1-yl)ethanone
• PubChem CID: 163895965
• Molecular Formula: C23H32F3N3O2
• Molecular Weight: 439.52 g/mol
• Exact Mass: 439.24
• IUPAC Name: 1-[(3R,5R,9R,14S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1,2,4-triazol-1-yl)ethanone
• SMILES: CC12CC[C@@H]3C4CC[C@](O)(C(F)(F)F)C[C@H]4CCC3[C@@H]1CC[C@@H]2C(=O)Cn1cncn1
• InChI: InChI=1S/C23H32F3N3O2/c1-21-8-6-16-15-7-9-22(31,23(24,25)26)10-14(15)2-3-17(16)18(21)4-5-19(21)20(30)11-29-13-27-12-28-29/h12-19,31H,2-11H2,1H3/t14-,15?,16-,17?,18+,19-,21?,22-/m1/s1
• InChIKey: QFPZNWOIBJHLSL-FSCZJXOKSA-N
• XLogP: 4.41
• TPSA: 68.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.52
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,5R,9R,14S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1,2,4-triazol-1-yl)ethanone?

The IUPAC name of 1-[(3R,5R,9R,14S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1,2,4-triazol-1-yl)ethanone (CID 163895965) is 1-[(3R,5R,9R,14S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1,2,4-triazol-1-yl)ethanone.

What is the SMILES notation for 1-[(3R,5R,9R,14S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1,2,4-triazol-1-yl)ethanone?

The canonical SMILES for 1-[(3R,5R,9R,14S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1,2,4-triazol-1-yl)ethanone is CC12CC[C@@H]3C4CC[C@](O)(C(F)(F)F)C[C@H]4CCC3[C@@H]1CC[C@@H]2C(=O)Cn1cncn1.

What is the InChIKey of 1-[(3R,5R,9R,14S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1,2,4-triazol-1-yl)ethanone?

The InChIKey is QFPZNWOIBJHLSL-FSCZJXOKSA-N. The full InChI is InChI=1S/C23H32F3N3O2/c1-21-8-6-16-15-7-9-22(31,23(24,25)26)10-14(15)2-3-17(16)18(21)4-5-19(21)20(30)11-29-13-27-12-28-29/h12-19,31H,2-11H2,1H3/t14-,15?,16-,17?,18+,19-,21?,22-/m1/s1.

What are the key properties of 1-[(3R,5R,9R,14S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1,2,4-triazol-1-yl)ethanone?

1-[(3R,5R,9R,14S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1,2,4-triazol-1-yl)ethanone has a molecular weight of 439.52 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,5R,9R,14S,17S)-3-hydroxy-13-methyl-3-(trifluoromethyl)-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-(1,2,4-triazol-1-yl)ethanone is sourced from PubChem (CID 163895965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).