(9aR,11aS)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-7-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide

C34H40F6N2O4 — CID 176941642

IUPAC(9aR,11aS)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-7-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide
SMILESC[C@]12CCC(O)CC1NCC1C2CC[C@]2(C)C(C(=O)NC(c3ccc(OC(F)(F)F)cc3)c3ccc(OC(F)(F)F)cc3)CCC12
InChIInChI=1S/C34H40F6N2O4/c1-31-16-14-26-24(18-41-28-17-21(43)13-15-32(26,28)2)25(31)11-12-27(31)30(44)42-29(19-3-7-22(8-4-19)45-33(35,36)37)20-5-9-23(10-6-20)46-34(38,39)40/h3-10,21,24-29,41,43H,11-18H2,1-2H3,(H,42,44)/t21?,24?,25?,26?,27?,28?,31-,32+/m0/s1
InChIKeyXVJVMNHLKPEFHG-ALIFEFRWSA-N
MW654.69 g/mol
LogP7.27
Rot. Bonds6

About (9aR,11aS)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-7-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide

(9aR,11aS)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-7-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide (PubChem CID 176941642) has the molecular formula C34H40F6N2O4 and a molecular weight of 654.69 g/mol. Its IUPAC name is (9aR,11aS)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-7-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide.

Molecular Properties

Compound Name(9aR,11aS)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-7-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide
PubChem CID176941642
Molecular FormulaC34H40F6N2O4
Molecular Weight654.69 g/mol
Exact Mass654.29
IUPAC Name(9aR,11aS)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-7-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide
SMILESC[C@]12CCC(O)CC1NCC1C2CC[C@]2(C)C(C(=O)NC(c3ccc(OC(F)(F)F)cc3)c3ccc(OC(F)(F)F)cc3)CCC12
InChIInChI=1S/C34H40F6N2O4/c1-31-16-14-26-24(18-41-28-17-21(43)13-15-32(26,28)2)25(31)11-12-27(31)30(44)42-29(19-3-7-22(8-4-19)45-33(35,36)37)20-5-9-23(10-6-20)46-34(38,39)40/h3-10,21,24-29,41,43H,11-18H2,1-2H3,(H,42,44)/t21?,24?,25?,26?,27?,28?,31-,32+/m0/s1
InChIKeyXVJVMNHLKPEFHG-ALIFEFRWSA-N
XLogP7.27
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.69
LogP ≤ 57.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (9aR,11aS)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-7-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide with MolForge

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Related Compounds

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CID 167510042
3-[(3S,3aR,6S,7aS)-6-hydroxy-1,1,6-trimethyl-3-(oxan-4-ylamino)-2,3,4,5,7,7a-hexahydroinden-3a-yl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 25339648
4-[(8S,11R,13S,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-[(4-methoxyphenyl)methyl]benzamide
CID 53345703
2-(6-hydroxy-2-phenyl-2-adamantyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
CID 59337173
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide
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(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide
CID 59783401
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CID 59783423
4-[(11R,14S,17S)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-[(4-methoxyphenyl)methyl]benzamide
CID 88918149
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-hydroxy-5a,5b,11a-trimethyl-8-methylidene-1-prop-1-en-2-yl-N-[[4-(trifluoromethoxy)phenyl]methyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide
CID 89252422
(1R,5aR,5bR,7aR,9S,11aR,13aR)-9-hydroxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-N-[[3-(trifluoromethoxy)phenyl]methyl]-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxamide
CID 89386484
4-[(11R,13S,17R)-17-hydroxy-13-methyl-3-oxo-17-(1,1,2,2,2-pentafluoroethyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-11-yl]-N-[(4-methoxyphenyl)methyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of (9aR,11aS)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-7-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide?
The IUPAC name of (9aR,11aS)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-7-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide (CID 176941642) is (9aR,11aS)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-7-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide.
What is the SMILES notation for (9aR,11aS)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-7-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide?
The canonical SMILES for (9aR,11aS)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-7-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide is C[C@]12CCC(O)CC1NCC1C2CC[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 (9aR,11aS)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-7-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide?
The InChIKey is XVJVMNHLKPEFHG-ALIFEFRWSA-N. The full InChI is InChI=1S/C34H40F6N2O4/c1-31-16-14-26-24(18-41-28-17-21(43)13-15-32(26,28)2)25(31)11-12-27(31)30(44)42-29(19-3-7-22(8-4-19)45-33(35,36)37)20-5-9-23(10-6-20)46-34(38,39)40/h3-10,21,24-29,41,43H,11-18H2,1-2H3,(H,42,44)/t21?,24?,25?,26?,27?,28?,31-,32+/m0/s1.
What are the key properties of (9aR,11aS)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-7-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide?
(9aR,11aS)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-7-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide has a molecular weight of 654.69 g/mol, XLogP of 7.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR,11aS)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-7-hydroxy-9a,11a-dimethyl-2,3,3a,3b,4,5,5a,6,7,8,9,9b,10,11-tetradecahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide is sourced from PubChem (CID 176941642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).