methyl 4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-5-methyl-2-oxopyrrolidine-3-carboxylate

C32H30F7N3O4 — CID 87305117

About methyl 4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-5-methyl-2-oxopyrrolidine-3-carboxylate

methyl 4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-5-methyl-2-oxopyrrolidine-3-carboxylate (PubChem CID 87305117) has the molecular formula C32H30F7N3O4 and a molecular weight of 653.60 g/mol. Its IUPAC name is methyl 4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-5-methyl-2-oxopyrrolidine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-5-methyl-2-oxopyrrolidine-3-carboxylate
• PubChem CID: 87305117
• Molecular Formula: C32H30F7N3O4
• Molecular Weight: 653.60 g/mol
• Exact Mass: 653.21
• IUPAC Name: methyl 4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-5-methyl-2-oxopyrrolidine-3-carboxylate
• SMILES: COC(=O)C1C(=O)NC(C)C1c1cc(-c2ccc(F)cc2C)c(N(C)C(=O)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C32H30F7N3O4/c1-15-9-20(33)7-8-21(15)22-13-23(25-16(2)41-27(43)26(25)28(44)46-6)40-14-24(22)42(5)29(45)30(3,4)17-10-18(31(34,35)36)12-19(11-17)32(37,38)39/h7-14,16,25-26H,1-6H3,(H,41,43)
• InChIKey: NKIVELVJYJIFCV-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 88.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.60
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-5-methyl-2-oxopyrrolidine-3-carboxylate?

The IUPAC name of methyl 4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-5-methyl-2-oxopyrrolidine-3-carboxylate (CID 87305117) is methyl 4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-5-methyl-2-oxopyrrolidine-3-carboxylate.

What is the SMILES notation for methyl 4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-5-methyl-2-oxopyrrolidine-3-carboxylate?

The canonical SMILES for methyl 4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-5-methyl-2-oxopyrrolidine-3-carboxylate is COC(=O)C1C(=O)NC(C)C1c1cc(-c2ccc(F)cc2C)c(N(C)C(=O)C(C)(C)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cn1.

What is the InChIKey of methyl 4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-5-methyl-2-oxopyrrolidine-3-carboxylate?

The InChIKey is NKIVELVJYJIFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F7N3O4/c1-15-9-20(33)7-8-21(15)22-13-23(25-16(2)41-27(43)26(25)28(44)46-6)40-14-24(22)42(5)29(45)30(3,4)17-10-18(31(34,35)36)12-19(11-17)32(37,38)39/h7-14,16,25-26H,1-6H3,(H,41,43).

What are the key properties of methyl 4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-5-methyl-2-oxopyrrolidine-3-carboxylate?

methyl 4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-5-methyl-2-oxopyrrolidine-3-carboxylate has a molecular weight of 653.60 g/mol, XLogP of 6.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-5-methyl-2-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 87305117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).