2-benzyl-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluoro-2-methylphenyl)-N-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide

C32H32F7N3O — CID 11444857

About 2-benzyl-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluoro-2-methylphenyl)-N-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide

2-benzyl-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluoro-2-methylphenyl)-N-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide (PubChem CID 11444857) has the molecular formula C32H32F7N3O and a molecular weight of 607.61 g/mol. Its IUPAC name is 2-benzyl-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluoro-2-methylphenyl)-N-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide.

Molecular Properties

• Compound Name: 2-benzyl-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluoro-2-methylphenyl)-N-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
• PubChem CID: 11444857
• Molecular Formula: C32H32F7N3O
• Molecular Weight: 607.61 g/mol
• Exact Mass: 607.24
• IUPAC Name: 2-benzyl-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluoro-2-methylphenyl)-N-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
• SMILES: Cc1cc(F)ccc1C1C2CN(Cc3ccccc3)CC2CN1C(=O)N(C)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C32H32F7N3O/c1-19-11-26(33)9-10-27(19)29-28-18-41(15-21-7-5-4-6-8-21)16-23(28)17-42(29)30(43)40(3)20(2)22-12-24(31(34,35)36)14-25(13-22)32(37,38)39/h4-14,20,23,28-29H,15-18H2,1-3H3
• InChIKey: IFCJHWFNCUPCDH-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 26.79 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.61
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluoro-2-methylphenyl)-N-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?

The IUPAC name of 2-benzyl-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluoro-2-methylphenyl)-N-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide (CID 11444857) is 2-benzyl-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluoro-2-methylphenyl)-N-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide.

What is the SMILES notation for 2-benzyl-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluoro-2-methylphenyl)-N-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?

The canonical SMILES for 2-benzyl-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluoro-2-methylphenyl)-N-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide is Cc1cc(F)ccc1C1C2CN(Cc3ccccc3)CC2CN1C(=O)N(C)C(C)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.

What is the InChIKey of 2-benzyl-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluoro-2-methylphenyl)-N-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?

The InChIKey is IFCJHWFNCUPCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F7N3O/c1-19-11-26(33)9-10-27(19)29-28-18-41(15-21-7-5-4-6-8-21)16-23(28)17-42(29)30(43)40(3)20(2)22-12-24(31(34,35)36)14-25(13-22)32(37,38)39/h4-14,20,23,28-29H,15-18H2,1-3H3.

What are the key properties of 2-benzyl-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluoro-2-methylphenyl)-N-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide?

2-benzyl-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluoro-2-methylphenyl)-N-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide has a molecular weight of 607.61 g/mol, XLogP of 8.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-benzyl-N-[1-[3,5-bis(trifluoromethyl)phenyl]ethyl]-4-(4-fluoro-2-methylphenyl)-N-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide is sourced from PubChem (CID 11444857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).