(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

C37H44F6N2O4 — CID 176941646

IUPAC(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
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)CC12
InChIInChI=1S/C37H44F6N2O4/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/h5-12,27-32H,4,13-21H2,1-3H3,(H,44,47)/t27?,28?,29?,30?,31?,34-,35+/m0/s1
InChIKeyRDBALCJHTJGUTA-IFSNGNSOSA-N
MW694.76 g/mol
LogP8.60
Rot. Bonds8

About (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

(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 (PubChem CID 176941646) has the molecular formula C37H44F6N2O4 and a molecular weight of 694.76 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,4,5a,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]-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
PubChem CID176941646
Molecular FormulaC37H44F6N2O4
Molecular Weight694.76 g/mol
Exact Mass694.32
IUPAC Name(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
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)CC12
InChIInChI=1S/C37H44F6N2O4/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/h5-12,27-32H,4,13-21H2,1-3H3,(H,44,47)/t27?,28?,29?,30?,31?,34-,35+/m0/s1
InChIKeyRDBALCJHTJGUTA-IFSNGNSOSA-N
XLogP8.60
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.76
LogP ≤ 58.60
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,4,5a,6,8,9,9b,10,11-dodecahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide with MolForge

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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,4,5a,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]-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) is (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.
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,4,5a,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]-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 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)CC12.
What is the InChIKey of (9aR,11aS)-N-[bis[4-(trifluoromethoxy)phenyl]methyl]-9a,11a-dimethyl-7-oxo-5-propyl-2,3,3a,3b,4,5a,6,8,9,9b,10,11-dodecahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide?
The InChIKey is RDBALCJHTJGUTA-IFSNGNSOSA-N. The full InChI is InChI=1S/C37H44F6N2O4/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/h5-12,27-32H,4,13-21H2,1-3H3,(H,44,47)/t27?,28?,29?,30?,31?,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,4,5a,6,8,9,9b,10,11-dodecahydro-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,4,5a,6,8,9,9b,10,11-dodecahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide has a molecular weight of 694.76 g/mol, XLogP of 8.60, 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,4,5a,6,8,9,9b,10,11-dodecahydro-1H-cyclopenta[i]phenanthridine-1-carboxamide is sourced from PubChem (CID 176941646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).