6,6,6-trifluoro-1-[(8S,11R,13S,14S,17S)-6-fluoro-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hex-4-yn-1-one

C35H40F4N2O2 — CID 90994217

About 6,6,6-trifluoro-1-[(8S,11R,13S,14S,17S)-6-fluoro-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hex-4-yn-1-one

6,6,6-trifluoro-1-[(8S,11R,13S,14S,17S)-6-fluoro-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hex-4-yn-1-one (PubChem CID 90994217) has the molecular formula C35H40F4N2O2 and a molecular weight of 596.71 g/mol. Its IUPAC name is 6,6,6-trifluoro-1-[(8S,11R,13S,14S,17S)-6-fluoro-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hex-4-yn-1-one.

Molecular Properties

• Compound Name: 6,6,6-trifluoro-1-[(8S,11R,13S,14S,17S)-6-fluoro-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hex-4-yn-1-one
• PubChem CID: 90994217
• Molecular Formula: C35H40F4N2O2
• Molecular Weight: 596.71 g/mol
• Exact Mass: 596.30
• IUPAC Name: 6,6,6-trifluoro-1-[(8S,11R,13S,14S,17S)-6-fluoro-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hex-4-yn-1-one
• SMILES: C[C@]12C[C@H](c3ccc(N4CCCCC4)cc3)C3=C4CCC(N=O)C=C4C(F)C[C@H]3[C@@H]1CC[C@@H]2C(=O)CCC#CC(F)(F)F
• InChI: InChI=1S/C35H40F4N2O2/c1-34-21-28(22-8-11-24(12-9-22)41-17-5-2-6-18-41)33-25-13-10-23(40-43)19-26(25)31(36)20-27(33)29(34)14-15-30(34)32(42)7-3-4-16-35(37,38)39/h8-9,11-12,19,23,27-31H,2-3,5-7,10,13-15,17-18,20-21H2,1H3/t23?,27-,28+,29-,30+,31?,34-/m0/s1
• InChIKey: DGDWPEMHBKNXKV-CFPMCHINSA-N
• XLogP: 8.62
• TPSA: 49.74 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.71
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-1-[(8S,11R,13S,14S,17S)-6-fluoro-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hex-4-yn-1-one?

The IUPAC name of 6,6,6-trifluoro-1-[(8S,11R,13S,14S,17S)-6-fluoro-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hex-4-yn-1-one (CID 90994217) is 6,6,6-trifluoro-1-[(8S,11R,13S,14S,17S)-6-fluoro-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hex-4-yn-1-one.

What is the SMILES notation for 6,6,6-trifluoro-1-[(8S,11R,13S,14S,17S)-6-fluoro-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hex-4-yn-1-one?

The canonical SMILES for 6,6,6-trifluoro-1-[(8S,11R,13S,14S,17S)-6-fluoro-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hex-4-yn-1-one is C[C@]12C[C@H](c3ccc(N4CCCCC4)cc3)C3=C4CCC(N=O)C=C4C(F)C[C@H]3[C@@H]1CC[C@@H]2C(=O)CCC#CC(F)(F)F.

What is the InChIKey of 6,6,6-trifluoro-1-[(8S,11R,13S,14S,17S)-6-fluoro-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hex-4-yn-1-one?

The InChIKey is DGDWPEMHBKNXKV-CFPMCHINSA-N. The full InChI is InChI=1S/C35H40F4N2O2/c1-34-21-28(22-8-11-24(12-9-22)41-17-5-2-6-18-41)33-25-13-10-23(40-43)19-26(25)31(36)20-27(33)29(34)14-15-30(34)32(42)7-3-4-16-35(37,38)39/h8-9,11-12,19,23,27-31H,2-3,5-7,10,13-15,17-18,20-21H2,1H3/t23?,27-,28+,29-,30+,31?,34-/m0/s1.

What are the key properties of 6,6,6-trifluoro-1-[(8S,11R,13S,14S,17S)-6-fluoro-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hex-4-yn-1-one?

6,6,6-trifluoro-1-[(8S,11R,13S,14S,17S)-6-fluoro-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hex-4-yn-1-one has a molecular weight of 596.71 g/mol, XLogP of 8.62, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6,6,6-trifluoro-1-[(8S,11R,13S,14S,17S)-6-fluoro-13-methyl-3-nitroso-11-(4-piperidin-1-ylphenyl)-1,2,3,6,7,8,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]hex-4-yn-1-one is sourced from PubChem (CID 90994217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).