(3aS,4R)-N-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-2-(1-carbamoylpiperidine-4-carbonyl)-N-methyl-4-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide

C33H39F6N5O3 — CID 25171420

IUPAC(3aS,4R)-N-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-2-(1-carbamoylpiperidine-4-carbonyl)-N-methyl-4-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide
SMILESCc1ccccc1[C@H]1[C@@H]2CN(C(=O)C3CCN(C(N)=O)CC3)CC2CCN1C(=O)N(C)C(C)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C33H39F6N5O3/c1-19-6-4-5-7-24(19)28-26-18-43(29(45)21-10-13-42(14-11-21)30(40)46)17-22(26)12-15-44(28)31(47)41(3)20(2)25-9-8-23(32(34,35)36)16-27(25)33(37,38)39/h4-9,16,20-22,26,28H,10-15,17-18H2,1-3H3,(H2,40,46)/t20?,22?,26-,28+/m1/s1
InChIKeyGMRLXHVZNLEFJC-IWTCBHJGSA-N
MW667.70 g/mol
LogP6.46
Rot. Bonds4

About (3aS,4R)-N-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-2-(1-carbamoylpiperidine-4-carbonyl)-N-methyl-4-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide

(3aS,4R)-N-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-2-(1-carbamoylpiperidine-4-carbonyl)-N-methyl-4-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide (PubChem CID 25171420) has the molecular formula C33H39F6N5O3 and a molecular weight of 667.70 g/mol. Its IUPAC name is (3aS,4R)-N-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-2-(1-carbamoylpiperidine-4-carbonyl)-N-methyl-4-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide.

Molecular Properties

Compound Name(3aS,4R)-N-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-2-(1-carbamoylpiperidine-4-carbonyl)-N-methyl-4-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide
PubChem CID25171420
Molecular FormulaC33H39F6N5O3
Molecular Weight667.70 g/mol
Exact Mass667.30
IUPAC Name(3aS,4R)-N-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-2-(1-carbamoylpiperidine-4-carbonyl)-N-methyl-4-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide
SMILESCc1ccccc1[C@H]1[C@@H]2CN(C(=O)C3CCN(C(N)=O)CC3)CC2CCN1C(=O)N(C)C(C)c1ccc(C(F)(F)F)cc1C(F)(F)F
InChIInChI=1S/C33H39F6N5O3/c1-19-6-4-5-7-24(19)28-26-18-43(29(45)21-10-13-42(14-11-21)30(40)46)17-22(26)12-15-44(28)31(47)41(3)20(2)25-9-8-23(32(34,35)36)16-27(25)33(37,38)39/h4-9,16,20-22,26,28H,10-15,17-18H2,1-3H3,(H2,40,46)/t20?,22?,26-,28+/m1/s1
InChIKeyGMRLXHVZNLEFJC-IWTCBHJGSA-N
XLogP6.46
TPSA90.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.70
LogP ≤ 56.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,4R)-N-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-2-(1-carbamoylpiperidine-4-carbonyl)-N-methyl-4-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R)-N-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-2-(1-carbamoylpiperidine-4-carbonyl)-N-methyl-4-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide?
The IUPAC name of (3aS,4R)-N-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-2-(1-carbamoylpiperidine-4-carbonyl)-N-methyl-4-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide (CID 25171420) is (3aS,4R)-N-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-2-(1-carbamoylpiperidine-4-carbonyl)-N-methyl-4-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide.
What is the SMILES notation for (3aS,4R)-N-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-2-(1-carbamoylpiperidine-4-carbonyl)-N-methyl-4-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide?
The canonical SMILES for (3aS,4R)-N-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-2-(1-carbamoylpiperidine-4-carbonyl)-N-methyl-4-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide is Cc1ccccc1[C@H]1[C@@H]2CN(C(=O)C3CCN(C(N)=O)CC3)CC2CCN1C(=O)N(C)C(C)c1ccc(C(F)(F)F)cc1C(F)(F)F.
What is the InChIKey of (3aS,4R)-N-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-2-(1-carbamoylpiperidine-4-carbonyl)-N-methyl-4-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide?
The InChIKey is GMRLXHVZNLEFJC-IWTCBHJGSA-N. The full InChI is InChI=1S/C33H39F6N5O3/c1-19-6-4-5-7-24(19)28-26-18-43(29(45)21-10-13-42(14-11-21)30(40)46)17-22(26)12-15-44(28)31(47)41(3)20(2)25-9-8-23(32(34,35)36)16-27(25)33(37,38)39/h4-9,16,20-22,26,28H,10-15,17-18H2,1-3H3,(H2,40,46)/t20?,22?,26-,28+/m1/s1.
What are the key properties of (3aS,4R)-N-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-2-(1-carbamoylpiperidine-4-carbonyl)-N-methyl-4-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide?
(3aS,4R)-N-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-2-(1-carbamoylpiperidine-4-carbonyl)-N-methyl-4-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide has a molecular weight of 667.70 g/mol, XLogP of 6.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R)-N-[1-[2,4-bis(trifluoromethyl)phenyl]ethyl]-2-(1-carbamoylpiperidine-4-carbonyl)-N-methyl-4-(2-methylphenyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide is sourced from PubChem (CID 25171420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).