(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

C34H41F6N3O3 — CID 176941634

IUPAC(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
SMILESC[C@]12CCC(N)CC1NCC1C2CC[C@]2(C)C(C(=O)NC(c3ccc(OC(F)(F)F)cc3)c3ccc(OC(F)(F)F)cc3)CCC12
InChIInChI=1S/C34H41F6N3O3/c1-31-16-14-26-24(18-42-28-17-21(41)13-15-32(26,28)2)25(31)11-12-27(31)30(44)43-29(19-3-7-22(8-4-19)45-33(35,36)37)20-5-9-23(10-6-20)46-34(38,39)40/h3-10,21,24-29,42H,11-18,41H2,1-2H3,(H,43,44)/t21?,24?,25?,26?,27?,28?,31-,32+/m0/s1
InChIKeyOIDURYGQVSMJIW-ALIFEFRWSA-N
MW653.71 g/mol
LogP7.24
Rot. Bonds6

About (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

(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 (PubChem CID 176941634) has the molecular formula C34H41F6N3O3 and a molecular weight of 653.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID176941634
Molecular FormulaC34H41F6N3O3
Molecular Weight653.71 g/mol
Exact Mass653.31
IUPAC Name(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
SMILESC[C@]12CCC(N)CC1NCC1C2CC[C@]2(C)C(C(=O)NC(c3ccc(OC(F)(F)F)cc3)c3ccc(OC(F)(F)F)cc3)CCC12
InChIInChI=1S/C34H41F6N3O3/c1-31-16-14-26-24(18-42-28-17-21(41)13-15-32(26,28)2)25(31)11-12-27(31)30(44)43-29(19-3-7-22(8-4-19)45-33(35,36)37)20-5-9-23(10-6-20)46-34(38,39)40/h3-10,21,24-29,42H,11-18,41H2,1-2H3,(H,43,44)/t21?,24?,25?,26?,27?,28?,31-,32+/m0/s1
InChIKeyOIDURYGQVSMJIW-ALIFEFRWSA-N
XLogP7.24
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.71
LogP ≤ 57.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@]12CCC(N)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)-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?
The InChIKey is OIDURYGQVSMJIW-ALIFEFRWSA-N. The full InChI is InChI=1S/C34H41F6N3O3/c1-31-16-14-26-24(18-42-28-17-21(41)13-15-32(26,28)2)25(31)11-12-27(31)30(44)43-29(19-3-7-22(8-4-19)45-33(35,36)37)20-5-9-23(10-6-20)46-34(38,39)40/h3-10,21,24-29,42H,11-18,41H2,1-2H3,(H,43,44)/t21?,24?,25?,26?,27?,28?,31-,32+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 653.71 g/mol, XLogP of 7.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 176941634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).