5-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-1H-pyridin-2-one

C25H21Cl2F4N3O2 — CID 45280741

About 5-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-1H-pyridin-2-one

5-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-1H-pyridin-2-one (PubChem CID 45280741) has the molecular formula C25H21Cl2F4N3O2 and a molecular weight of 542.36 g/mol. Its IUPAC name is 5-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-1H-pyridin-2-one.

Molecular Properties

• Compound Name: 5-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-1H-pyridin-2-one
• PubChem CID: 45280741
• Molecular Formula: C25H21Cl2F4N3O2
• Molecular Weight: 542.36 g/mol
• Exact Mass: 541.09
• IUPAC Name: 5-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-1H-pyridin-2-one
• SMILES: CN(Cc1ccc(C(F)(F)F)c(F)c1)C1CN(C(=O)c2ccc(=O)[nH]c2)CC1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C25H21Cl2F4N3O2/c1-33(11-14-2-5-18(21(28)8-14)25(29,30)31)22-13-34(24(36)16-4-7-23(35)32-10-16)12-17(22)15-3-6-19(26)20(27)9-15/h2-10,17,22H,11-13H2,1H3,(H,32,35)
• InChIKey: MWIMGGUXJXUBKR-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 56.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.36
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-1H-pyridin-2-one?

The IUPAC name of 5-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-1H-pyridin-2-one (CID 45280741) is 5-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-1H-pyridin-2-one.

What is the SMILES notation for 5-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-1H-pyridin-2-one?

The canonical SMILES for 5-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-1H-pyridin-2-one is CN(Cc1ccc(C(F)(F)F)c(F)c1)C1CN(C(=O)c2ccc(=O)[nH]c2)CC1c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 5-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-1H-pyridin-2-one?

The InChIKey is MWIMGGUXJXUBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21Cl2F4N3O2/c1-33(11-14-2-5-18(21(28)8-14)25(29,30)31)22-13-34(24(36)16-4-7-23(35)32-10-16)12-17(22)15-3-6-19(26)20(27)9-15/h2-10,17,22H,11-13H2,1H3,(H,32,35).

What are the key properties of 5-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-1H-pyridin-2-one?

5-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-1H-pyridin-2-one has a molecular weight of 542.36 g/mol, XLogP of 5.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(3,4-dichlorophenyl)-4-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl-methylamino]pyrrolidine-1-carbonyl]-1H-pyridin-2-one is sourced from PubChem (CID 45280741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).