(10S,13S)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide

C35H39F6NO4 — CID 176941662

IUPAC(10S,13S)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide
SMILESC[C@]12CCC(=O)CC1CCC1C2CC[C@]2(C)C(C(=O)NC(c3ccc(OC(F)(F)F)cc3)c3ccc(OC(F)(F)F)cc3)CCC12
InChIInChI=1S/C35H39F6NO4/c1-32-17-15-23(43)19-22(32)7-12-26-27-13-14-29(33(27,2)18-16-28(26)32)31(44)42-30(20-3-8-24(9-4-20)45-34(36,37)38)21-5-10-25(11-6-21)46-35(39,40)41/h3-6,8-11,22,26-30H,7,12-19H2,1-2H3,(H,42,44)/t22?,26?,27?,28?,29?,32-,33-/m0/s1
InChIKeyOTBAEUNMRYMVEE-VMMVRGJWSA-N
MW651.69 g/mol
LogP8.92
Rot. Bonds6

About (10S,13S)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide

(10S,13S)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide (PubChem CID 176941662) has the molecular formula C35H39F6NO4 and a molecular weight of 651.69 g/mol. Its IUPAC name is (10S,13S)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide.

Molecular Properties

Compound Name(10S,13S)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide
PubChem CID176941662
Molecular FormulaC35H39F6NO4
Molecular Weight651.69 g/mol
Exact Mass651.28
IUPAC Name(10S,13S)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide
SMILESC[C@]12CCC(=O)CC1CCC1C2CC[C@]2(C)C(C(=O)NC(c3ccc(OC(F)(F)F)cc3)c3ccc(OC(F)(F)F)cc3)CCC12
InChIInChI=1S/C35H39F6NO4/c1-32-17-15-23(43)19-22(32)7-12-26-27-13-14-29(33(27,2)18-16-28(26)32)31(44)42-30(20-3-8-24(9-4-20)45-34(36,37)38)21-5-10-25(11-6-21)46-35(39,40)41/h3-6,8-11,22,26-30H,7,12-19H2,1-2H3,(H,42,44)/t22?,26?,27?,28?,29?,32-,33-/m0/s1
InChIKeyOTBAEUNMRYMVEE-VMMVRGJWSA-N
XLogP8.92
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.69
LogP ≤ 58.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (10S,13S)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (10S,13S)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide?
The IUPAC name of (10S,13S)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide (CID 176941662) is (10S,13S)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide.
What is the SMILES notation for (10S,13S)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide?
The canonical SMILES for (10S,13S)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide is C[C@]12CCC(=O)CC1CCC1C2CC[C@]2(C)C(C(=O)NC(c3ccc(OC(F)(F)F)cc3)c3ccc(OC(F)(F)F)cc3)CCC12.
What is the InChIKey of (10S,13S)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide?
The InChIKey is OTBAEUNMRYMVEE-VMMVRGJWSA-N. The full InChI is InChI=1S/C35H39F6NO4/c1-32-17-15-23(43)19-22(32)7-12-26-27-13-14-29(33(27,2)18-16-28(26)32)31(44)42-30(20-3-8-24(9-4-20)45-34(36,37)38)21-5-10-25(11-6-21)46-35(39,40)41/h3-6,8-11,22,26-30H,7,12-19H2,1-2H3,(H,42,44)/t22?,26?,27?,28?,29?,32-,33-/m0/s1.
What are the key properties of (10S,13S)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide?
(10S,13S)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide has a molecular weight of 651.69 g/mol, XLogP of 8.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10S,13S)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxamide is sourced from PubChem (CID 176941662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).