(3S,17S)-N-[(4-cyanophenyl)methyl]-N,13-dimethyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide;ethane

C33H49F3N2O — CID 145442981

About (3S,17S)-N-[(4-cyanophenyl)methyl]-N,13-dimethyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide;ethane

(3S,17S)-N-[(4-cyanophenyl)methyl]-N,13-dimethyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide;ethane (PubChem CID 145442981) has the molecular formula C33H49F3N2O and a molecular weight of 546.76 g/mol. Its IUPAC name is (3S,17S)-N-[(4-cyanophenyl)methyl]-N,13-dimethyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide;ethane.

Molecular Properties

• Compound Name: (3S,17S)-N-[(4-cyanophenyl)methyl]-N,13-dimethyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide;ethane
• PubChem CID: 145442981
• Molecular Formula: C33H49F3N2O
• Molecular Weight: 546.76 g/mol
• Exact Mass: 546.38
• IUPAC Name: (3S,17S)-N-[(4-cyanophenyl)methyl]-N,13-dimethyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide;ethane
• SMILES: CC.CC.CN(Cc1ccc(C#N)cc1)C(=O)[C@H]1CCC2C3CCC4C[C@@H](C(F)(F)F)CCC4C3CCC21C
• InChI: InChI=1S/C29H37F3N2O.2C2H6/c1-28-14-13-23-22-10-8-21(29(30,31)32)15-20(22)7-9-24(23)25(28)11-12-26(28)27(35)34(2)17-19-5-3-18(16-33)4-6-19;2*1-2/h3-6,20-26H,7-15,17H2,1-2H3;2*1-2H3/t20?,21-,22?,23?,24?,25?,26+,28?;;/m0../s1
• InChIKey: OHIZGAJIMRPYDG-PQGDCRHRSA-N
• XLogP: 9.02
• TPSA: 44.10 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.76
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of (3S,17S)-N-[(4-cyanophenyl)methyl]-N,13-dimethyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide;ethane?

The IUPAC name of (3S,17S)-N-[(4-cyanophenyl)methyl]-N,13-dimethyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide;ethane (CID 145442981) is (3S,17S)-N-[(4-cyanophenyl)methyl]-N,13-dimethyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide;ethane.

What is the SMILES notation for (3S,17S)-N-[(4-cyanophenyl)methyl]-N,13-dimethyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide;ethane?

The canonical SMILES for (3S,17S)-N-[(4-cyanophenyl)methyl]-N,13-dimethyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide;ethane is CC.CC.CN(Cc1ccc(C#N)cc1)C(=O)[C@H]1CCC2C3CCC4C[C@@H](C(F)(F)F)CCC4C3CCC21C.

What is the InChIKey of (3S,17S)-N-[(4-cyanophenyl)methyl]-N,13-dimethyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide;ethane?

The InChIKey is OHIZGAJIMRPYDG-PQGDCRHRSA-N. The full InChI is InChI=1S/C29H37F3N2O.2C2H6/c1-28-14-13-23-22-10-8-21(29(30,31)32)15-20(22)7-9-24(23)25(28)11-12-26(28)27(35)34(2)17-19-5-3-18(16-33)4-6-19;2*1-2/h3-6,20-26H,7-15,17H2,1-2H3;2*1-2H3/t20?,21-,22?,23?,24?,25?,26+,28?;;/m0../s1.

What are the key properties of (3S,17S)-N-[(4-cyanophenyl)methyl]-N,13-dimethyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide;ethane?

(3S,17S)-N-[(4-cyanophenyl)methyl]-N,13-dimethyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide;ethane has a molecular weight of 546.76 g/mol, XLogP of 9.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,17S)-N-[(4-cyanophenyl)methyl]-N,13-dimethyl-3-(trifluoromethyl)-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthrene-17-carboxamide;ethane is sourced from PubChem (CID 145442981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).