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

C36H42F6N2O5 — CID 176941638

IUPAC(9aR,11aS)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-5-(1-hydroxyethyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5a,6,8,9,9b,10,11-dodecahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide
SMILESCC(O)N1CC2C3CCC(C(=O)NC(c4ccc(OC(F)(F)F)cc4)c4ccc(OC(F)(F)F)cc4)[C@@]3(C)CCC2[C@@]2(C)CCC(=O)CC12
InChIInChI=1S/C36H42F6N2O5/c1-20(45)44-19-26-27-12-13-29(33(27,2)17-15-28(26)34(3)16-14-23(46)18-30(34)44)32(47)43-31(21-4-8-24(9-5-21)48-35(37,38)39)22-6-10-25(11-7-22)49-36(40,41)42/h4-11,20,26-31,45H,12-19H2,1-3H3,(H,43,47)/t20?,26?,27?,28?,29?,30?,33-,34+/m0/s1
InChIKeyNKYGMDSSGAOOQI-MNCKGGLWSA-N
MW696.73 g/mol
LogP7.53
Rot. Bonds7

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

(9aR,11aS)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-5-(1-hydroxyethyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5a,6,8,9,9b,10,11-dodecahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide (PubChem CID 176941638) has the molecular formula C36H42F6N2O5 and a molecular weight of 696.73 g/mol. Its IUPAC name is (9aR,11aS)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-5-(1-hydroxyethyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5a,6,8,9,9b,10,11-dodecahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide.

Molecular Properties

Compound Name(9aR,11aS)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-5-(1-hydroxyethyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5a,6,8,9,9b,10,11-dodecahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide
PubChem CID176941638
Molecular FormulaC36H42F6N2O5
Molecular Weight696.73 g/mol
Exact Mass696.30
IUPAC Name(9aR,11aS)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-5-(1-hydroxyethyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5a,6,8,9,9b,10,11-dodecahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide
SMILESCC(O)N1CC2C3CCC(C(=O)NC(c4ccc(OC(F)(F)F)cc4)c4ccc(OC(F)(F)F)cc4)[C@@]3(C)CCC2[C@@]2(C)CCC(=O)CC12
InChIInChI=1S/C36H42F6N2O5/c1-20(45)44-19-26-27-12-13-29(33(27,2)17-15-28(26)34(3)16-14-23(46)18-30(34)44)32(47)43-31(21-4-8-24(9-5-21)48-35(37,38)39)22-6-10-25(11-7-22)49-36(40,41)42/h4-11,20,26-31,45H,12-19H2,1-3H3,(H,43,47)/t20?,26?,27?,28?,29?,30?,33-,34+/m0/s1
InChIKeyNKYGMDSSGAOOQI-MNCKGGLWSA-N
XLogP7.53
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.73
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1S,3R)-3-[[5-(4-methoxyphenyl)-2,3-dihydro-1H-inden-1-yl]amino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 118734679
(3S,4S)-2-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-[4-(hydroxymethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-4-methyl-1-oxo-3H-isoquinoline-4-carboxamide
CID 23747940
(3S,4S)-3-[4-(hydroxymethyl)phenyl]-N-[2-(4-methoxyphenyl)ethyl]-4-methyl-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3H-isoquinoline-4-carboxamide
CID 24113302
[(1S,3R)-3-[(4-methoxyphenyl)methylamino]-1-propan-2-ylcyclopentyl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 11271451
(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
(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
(3S,4R)-N-benzyl-3-[4-(hydroxymethyl)cyclohexyl]-1-oxo-2-[[4-(trifluoromethoxy)phenyl]methyl]-3,4-dihydroisoquinoline-4-carboxamide
CID 126619332
(3R,6R)-3-(2,3-dihydro-1H-inden-2-yl)-1-[(1R)-4,4-dimethyl-2-oxo-1-[4-(trifluoromethoxy)phenyl]pentyl]-6-(2-methylpropyl)piperazine-2,5-dione
CID 162147089
(9aR,11aS)-7-amino-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-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 176941634
(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
(9aR,11aS)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-9a,11a-dimethyl-7-oxo-5-propyl-2,3,3a,3b,4,5a,6,8,9,9b,10,11-dodecahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide
CID 176941646
(9aR,11aS)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-5-(3-fluoropropyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5a,6,8,9,9b,10,11-dodecahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide
CID 176941657

Frequently Asked Questions

What is the IUPAC name of (9aR,11aS)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-5-(1-hydroxyethyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5a,6,8,9,9b,10,11-dodecahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide?
The IUPAC name of (9aR,11aS)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-5-(1-hydroxyethyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5a,6,8,9,9b,10,11-dodecahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide (CID 176941638) is (9aR,11aS)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-5-(1-hydroxyethyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5a,6,8,9,9b,10,11-dodecahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide.
What is the SMILES notation for (9aR,11aS)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-5-(1-hydroxyethyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5a,6,8,9,9b,10,11-dodecahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide?
The canonical SMILES for (9aR,11aS)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-5-(1-hydroxyethyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5a,6,8,9,9b,10,11-dodecahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide is CC(O)N1CC2C3CCC(C(=O)NC(c4ccc(OC(F)(F)F)cc4)c4ccc(OC(F)(F)F)cc4)[C@@]3(C)CCC2[C@@]2(C)CCC(=O)CC12.
What is the InChIKey of (9aR,11aS)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-5-(1-hydroxyethyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5a,6,8,9,9b,10,11-dodecahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide?
The InChIKey is NKYGMDSSGAOOQI-MNCKGGLWSA-N. The full InChI is InChI=1S/C36H42F6N2O5/c1-20(45)44-19-26-27-12-13-29(33(27,2)17-15-28(26)34(3)16-14-23(46)18-30(34)44)32(47)43-31(21-4-8-24(9-5-21)48-35(37,38)39)22-6-10-25(11-7-22)49-36(40,41)42/h4-11,20,26-31,45H,12-19H2,1-3H3,(H,43,47)/t20?,26?,27?,28?,29?,30?,33-,34+/m0/s1.
What are the key properties of (9aR,11aS)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-5-(1-hydroxyethyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5a,6,8,9,9b,10,11-dodecahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide?
(9aR,11aS)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-5-(1-hydroxyethyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5a,6,8,9,9b,10,11-dodecahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide has a molecular weight of 696.73 g/mol, XLogP of 7.53, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR,11aS)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-5-(1-hydroxyethyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,5a,6,8,9,9b,10,11-dodecahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide is sourced from PubChem (CID 176941638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).