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

C31H37F4N3O3 — CID 59438581

IUPAC(4R,7aS)-4-(4-fluorophenyl)-N-methyl-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-2-(oxane-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide
SMILESCc1cc(C(C)N(C)C(=O)N2CC[C@@H]3CN(C(=O)C4CCOCC4)CC3[C@@H]2c2ccc(F)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C31H37F4N3O3/c1-19-14-24(16-25(15-19)31(33,34)35)20(2)36(3)30(40)38-11-8-23-17-37(29(39)22-9-12-41-13-10-22)18-27(23)28(38)21-4-6-26(32)7-5-21/h4-7,14-16,20,22-23,27-28H,8-13,17-18H2,1-3H3/t20?,23-,27?,28+/m1/s1
InChIKeyGTMKGPFDPJNBLH-ODVLVZGCSA-N
MW575.65 g/mol
LogP6.21
Rot. Bonds4

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

(4R,7aS)-4-(4-fluorophenyl)-N-methyl-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-2-(oxane-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide (PubChem CID 59438581) has the molecular formula C31H37F4N3O3 and a molecular weight of 575.65 g/mol. Its IUPAC name is (4R,7aS)-4-(4-fluorophenyl)-N-methyl-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-2-(oxane-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide.

Molecular Properties

Compound Name(4R,7aS)-4-(4-fluorophenyl)-N-methyl-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-2-(oxane-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide
PubChem CID59438581
Molecular FormulaC31H37F4N3O3
Molecular Weight575.65 g/mol
Exact Mass575.28
IUPAC Name(4R,7aS)-4-(4-fluorophenyl)-N-methyl-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-2-(oxane-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide
SMILESCc1cc(C(C)N(C)C(=O)N2CC[C@@H]3CN(C(=O)C4CCOCC4)CC3[C@@H]2c2ccc(F)cc2)cc(C(F)(F)F)c1
InChIInChI=1S/C31H37F4N3O3/c1-19-14-24(16-25(15-19)31(33,34)35)20(2)36(3)30(40)38-11-8-23-17-37(29(39)22-9-12-41-13-10-22)18-27(23)28(38)21-4-6-26(32)7-5-21/h4-7,14-16,20,22-23,27-28H,8-13,17-18H2,1-3H3/t20?,23-,27?,28+/m1/s1
InChIKeyGTMKGPFDPJNBLH-ODVLVZGCSA-N
XLogP6.21
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.65
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4R,7aS)-4-(4-fluorophenyl)-N-methyl-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-2-(oxane-4-carbonyl)-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 (4R,7aS)-4-(4-fluorophenyl)-N-methyl-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-2-(oxane-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide?
The IUPAC name of (4R,7aS)-4-(4-fluorophenyl)-N-methyl-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-2-(oxane-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide (CID 59438581) is (4R,7aS)-4-(4-fluorophenyl)-N-methyl-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-2-(oxane-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide.
What is the SMILES notation for (4R,7aS)-4-(4-fluorophenyl)-N-methyl-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-2-(oxane-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide?
The canonical SMILES for (4R,7aS)-4-(4-fluorophenyl)-N-methyl-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-2-(oxane-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide is Cc1cc(C(C)N(C)C(=O)N2CC[C@@H]3CN(C(=O)C4CCOCC4)CC3[C@@H]2c2ccc(F)cc2)cc(C(F)(F)F)c1.
What is the InChIKey of (4R,7aS)-4-(4-fluorophenyl)-N-methyl-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-2-(oxane-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide?
The InChIKey is GTMKGPFDPJNBLH-ODVLVZGCSA-N. The full InChI is InChI=1S/C31H37F4N3O3/c1-19-14-24(16-25(15-19)31(33,34)35)20(2)36(3)30(40)38-11-8-23-17-37(29(39)22-9-12-41-13-10-22)18-27(23)28(38)21-4-6-26(32)7-5-21/h4-7,14-16,20,22-23,27-28H,8-13,17-18H2,1-3H3/t20?,23-,27?,28+/m1/s1.
What are the key properties of (4R,7aS)-4-(4-fluorophenyl)-N-methyl-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-2-(oxane-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide?
(4R,7aS)-4-(4-fluorophenyl)-N-methyl-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-2-(oxane-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide has a molecular weight of 575.65 g/mol, XLogP of 6.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7aS)-4-(4-fluorophenyl)-N-methyl-N-[1-[3-methyl-5-(trifluoromethyl)phenyl]ethyl]-2-(oxane-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide is sourced from PubChem (CID 59438581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).