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

C32H36F7N3O3 — CID 59438605

IUPAC(4R,7aS)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluoro-2-methylphenyl)-N-methyl-2-(oxane-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide
SMILESCc1cc(F)ccc1[C@H]1C2CN(C(=O)C3CCOCC3)C[C@H]2CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H36F7N3O3/c1-18-12-25(33)4-5-26(18)28-27-17-41(29(43)20-7-10-45-11-8-20)16-21(27)6-9-42(28)30(44)40(3)19(2)22-13-23(31(34,35)36)15-24(14-22)32(37,38)39/h4-5,12-15,19-21,27-28H,6-11,16-17H2,1-3H3/t19-,21-,27?,28+/m1/s1
InChIKeyAGVYTGYOOANYSB-PIXMZSGJSA-N
MW643.64 g/mol
LogP7.23
Rot. Bonds4

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

(4R,7aS)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluoro-2-methylphenyl)-N-methyl-2-(oxane-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide (PubChem CID 59438605) has the molecular formula C32H36F7N3O3 and a molecular weight of 643.64 g/mol. Its IUPAC name is (4R,7aS)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluoro-2-methylphenyl)-N-methyl-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)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluoro-2-methylphenyl)-N-methyl-2-(oxane-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide
PubChem CID59438605
Molecular FormulaC32H36F7N3O3
Molecular Weight643.64 g/mol
Exact Mass643.26
IUPAC Name(4R,7aS)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluoro-2-methylphenyl)-N-methyl-2-(oxane-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide
SMILESCc1cc(F)ccc1[C@H]1C2CN(C(=O)C3CCOCC3)C[C@H]2CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C32H36F7N3O3/c1-18-12-25(33)4-5-26(18)28-27-17-41(29(43)20-7-10-45-11-8-20)16-21(27)6-9-42(28)30(44)40(3)19(2)22-13-23(31(34,35)36)15-24(14-22)32(37,38)39/h4-5,12-15,19-21,27-28H,6-11,16-17H2,1-3H3/t19-,21-,27?,28+/m1/s1
InChIKeyAGVYTGYOOANYSB-PIXMZSGJSA-N
XLogP7.23
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.64
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4R,7aS)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluoro-2-methylphenyl)-N-methyl-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)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluoro-2-methylphenyl)-N-methyl-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)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluoro-2-methylphenyl)-N-methyl-2-(oxane-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide (CID 59438605) is (4R,7aS)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluoro-2-methylphenyl)-N-methyl-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)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluoro-2-methylphenyl)-N-methyl-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)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluoro-2-methylphenyl)-N-methyl-2-(oxane-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide is Cc1cc(F)ccc1[C@H]1C2CN(C(=O)C3CCOCC3)C[C@H]2CCN1C(=O)N(C)[C@H](C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of (4R,7aS)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluoro-2-methylphenyl)-N-methyl-2-(oxane-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide?
The InChIKey is AGVYTGYOOANYSB-PIXMZSGJSA-N. The full InChI is InChI=1S/C32H36F7N3O3/c1-18-12-25(33)4-5-26(18)28-27-17-41(29(43)20-7-10-45-11-8-20)16-21(27)6-9-42(28)30(44)40(3)19(2)22-13-23(31(34,35)36)15-24(14-22)32(37,38)39/h4-5,12-15,19-21,27-28H,6-11,16-17H2,1-3H3/t19-,21-,27?,28+/m1/s1.
What are the key properties of (4R,7aS)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluoro-2-methylphenyl)-N-methyl-2-(oxane-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide?
(4R,7aS)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluoro-2-methylphenyl)-N-methyl-2-(oxane-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide has a molecular weight of 643.64 g/mol, XLogP of 7.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7aS)-N-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluoro-2-methylphenyl)-N-methyl-2-(oxane-4-carbonyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-5-carboxamide is sourced from PubChem (CID 59438605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).