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

C37H42F6N2O4 — CID 176941730

IUPAC(9aR,11aS)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-9a,11a-dimethyl-7-oxo-5-propyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide
SMILESCCCN1CC2C3CCC(C(=O)NC(c4ccc(OC(F)(F)F)cc4)c4ccc(OC(F)(F)F)cc4)[C@@]3(C)CCC2[C@@]2(C)CCC(=O)C=C12
InChIInChI=1S/C37H42F6N2O4/c1-4-19-45-21-27-28-13-14-30(34(28,2)18-16-29(27)35(3)17-15-24(46)20-31(35)45)33(47)44-32(22-5-9-25(10-6-22)48-36(38,39)40)23-7-11-26(12-8-23)49-37(41,42)43/h5-12,20,27-30,32H,4,13-19,21H2,1-3H3,(H,44,47)/t27?,28?,29?,30?,34-,35+/m0/s1
InChIKeyXEIJRJXRDIHZKO-UHHIORKDSA-N
MW692.74 g/mol
LogP8.73
Rot. Bonds8

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

(9aR,11aS)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-9a,11a-dimethyl-7-oxo-5-propyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide (PubChem CID 176941730) has the molecular formula C37H42F6N2O4 and a molecular weight of 692.74 g/mol. Its IUPAC name is (9aR,11aS)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-9a,11a-dimethyl-7-oxo-5-propyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide.

Molecular Properties

Compound Name(9aR,11aS)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-9a,11a-dimethyl-7-oxo-5-propyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide
PubChem CID176941730
Molecular FormulaC37H42F6N2O4
Molecular Weight692.74 g/mol
Exact Mass692.30
IUPAC Name(9aR,11aS)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-9a,11a-dimethyl-7-oxo-5-propyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide
SMILESCCCN1CC2C3CCC(C(=O)NC(c4ccc(OC(F)(F)F)cc4)c4ccc(OC(F)(F)F)cc4)[C@@]3(C)CCC2[C@@]2(C)CCC(=O)C=C12
InChIInChI=1S/C37H42F6N2O4/c1-4-19-45-21-27-28-13-14-30(34(28,2)18-16-29(27)35(3)17-15-24(46)20-31(35)45)33(47)44-32(22-5-9-25(10-6-22)48-36(38,39)40)23-7-11-26(12-8-23)49-37(41,42)43/h5-12,20,27-30,32H,4,13-19,21H2,1-3H3,(H,44,47)/t27?,28?,29?,30?,34-,35+/m0/s1
InChIKeyXEIJRJXRDIHZKO-UHHIORKDSA-N
XLogP8.73
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.74
LogP ≤ 58.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

5-butyl-N,N-diethyl-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide
CID 23199054
tert-butyl (3aS,3bS,9aR,9bR,11aS)-1-(dipropylcarbamoylcarbamoyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxylate
CID 57302849
(3aS,3bS,9aR,9bR,11aS)-N,N-diethyl-5,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide
CID 57057102
(1S,3aS,3bS,9aR,9bS,11aS)-N-[(4-chlorophenyl)-phenylmethyl]-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinoline-1-carboxamide
CID 67750890
(1S,9aR,11aS)-N-(2,5-ditert-butylphenyl)-7-hydroxy-9a,11a-dimethyl-5-propyl-1,2,3,3a,3b,4,7,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridine-1-carboxamide
CID 138663132
tert-butyl (1S,3aS,3bS,9aR,9bS,11aS)-1-(9H-fluoren-9-ylcarbamoyl)-9a,11a-dimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-5-carboxylate
CID 54239351
(6S,10R,13S,17S)-6-ethyl-10,13-dimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 10277929
(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 68973403
2-[(1S,3aS,3bS,9aR,9bS,11aR)-5-tert-butyl-1-methoxycarbonyl-9a-methyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridin-11a-yl]acetic acid
CID 86749035
(9aR,11aS)-9a,11a-dimethyl-1-[2-[4-methyl-2-(trifluoromethoxy)phenyl]acetyl]-1,2,3,3a,3b,4,5,8,9,9b,10,11-dodecahydrocyclopenta[i]phenanthridin-7-one
CID 158303102
(8S,9S,10R,13S,14S,17S)-6-(hydroxymethyl)-10,13-dimethyl-3-oxo-N-[4-(trifluoromethyl)phenyl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-17-carboxamide
CID 68972999
[(1S,3aS,3bR,9aR,9bS,11aS)-6,9a,11a-trimethyl-7-oxo-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-indeno[5,4-f]quinolin-1-yl] N-benzhydrylcarbamate
CID 67750886

Frequently Asked Questions

What is the IUPAC name of (9aR,11aS)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-9a,11a-dimethyl-7-oxo-5-propyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide?
The IUPAC name of (9aR,11aS)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-9a,11a-dimethyl-7-oxo-5-propyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide (CID 176941730) is (9aR,11aS)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-9a,11a-dimethyl-7-oxo-5-propyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide.
What is the SMILES notation for (9aR,11aS)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-9a,11a-dimethyl-7-oxo-5-propyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide?
The canonical SMILES for (9aR,11aS)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-9a,11a-dimethyl-7-oxo-5-propyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide is CCCN1CC2C3CCC(C(=O)NC(c4ccc(OC(F)(F)F)cc4)c4ccc(OC(F)(F)F)cc4)[C@@]3(C)CCC2[C@@]2(C)CCC(=O)C=C12.
What is the InChIKey of (9aR,11aS)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-9a,11a-dimethyl-7-oxo-5-propyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide?
The InChIKey is XEIJRJXRDIHZKO-UHHIORKDSA-N. The full InChI is InChI=1S/C37H42F6N2O4/c1-4-19-45-21-27-28-13-14-30(34(28,2)18-16-29(27)35(3)17-15-24(46)20-31(35)45)33(47)44-32(22-5-9-25(10-6-22)48-36(38,39)40)23-7-11-26(12-8-23)49-37(41,42)43/h5-12,20,27-30,32H,4,13-19,21H2,1-3H3,(H,44,47)/t27?,28?,29?,30?,34-,35+/m0/s1.
What are the key properties of (9aR,11aS)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-9a,11a-dimethyl-7-oxo-5-propyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide?
(9aR,11aS)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-9a,11a-dimethyl-7-oxo-5-propyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide has a molecular weight of 692.74 g/mol, XLogP of 8.73, 8 rotatable bonds, 1 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]-9a,11a-dimethyl-7-oxo-5-propyl-2,3,3a,3b,4,8,9,9b,10,11-decahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide is sourced from PubChem (CID 176941730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).