(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

C37H43F7N2O4 — CID 176941657

IUPAC(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
SMILESC[C@]12CCC3C(CN(CCCF)C4CC(=O)CC[C@]34C)C1CCC2C(=O)NC(c1ccc(OC(F)(F)F)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C37H43F7N2O4/c1-34-17-15-29-27(21-46(19-3-18-38)31-20-24(47)14-16-35(29,31)2)28(34)12-13-30(34)33(48)45-32(22-4-8-25(9-5-22)49-36(39,40)41)23-6-10-26(11-7-23)50-37(42,43)44/h4-11,27-32H,3,12-21H2,1-2H3,(H,45,48)/t27?,28?,29?,30?,31?,34-,35+/m0/s1
InChIKeyOSWFCJXNTZOYKA-IFSNGNSOSA-N
MW712.75 g/mol
LogP8.55
Rot. Bonds9

About (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

(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 (PubChem CID 176941657) has the molecular formula C37H43F7N2O4 and a molecular weight of 712.75 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176941657
Molecular FormulaC37H43F7N2O4
Molecular Weight712.75 g/mol
Exact Mass712.31
IUPAC Name(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
SMILESC[C@]12CCC3C(CN(CCCF)C4CC(=O)CC[C@]34C)C1CCC2C(=O)NC(c1ccc(OC(F)(F)F)cc1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C37H43F7N2O4/c1-34-17-15-29-27(21-46(19-3-18-38)31-20-24(47)14-16-35(29,31)2)28(34)12-13-30(34)33(48)45-32(22-4-8-25(9-5-22)49-36(39,40)41)23-6-10-26(11-7-23)50-37(42,43)44/h4-11,27-32H,3,12-21H2,1-2H3,(H,45,48)/t27?,28?,29?,30?,31?,34-,35+/m0/s1
InChIKeyOSWFCJXNTZOYKA-IFSNGNSOSA-N
XLogP8.55
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.75
LogP ≤ 58.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CCC3C(CN(CCCF)C4CC(=O)CC[C@]34C)C1CCC2C(=O)NC(c1ccc(OC(F)(F)F)cc1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of (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?
The InChIKey is OSWFCJXNTZOYKA-IFSNGNSOSA-N. The full InChI is InChI=1S/C37H43F7N2O4/c1-34-17-15-29-27(21-46(19-3-18-38)31-20-24(47)14-16-35(29,31)2)28(34)12-13-30(34)33(48)45-32(22-4-8-25(9-5-22)49-36(39,40)41)23-6-10-26(11-7-23)50-37(42,43)44/h4-11,27-32H,3,12-21H2,1-2H3,(H,45,48)/t27?,28?,29?,30?,31?,34-,35+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 712.75 g/mol, XLogP of 8.55, 9 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]-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 is sourced from PubChem (CID 176941657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).