2-(3,4-dichlorophenyl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]butanamide

C29H33Cl2F4N3O2 — CID 25221995

About 2-(3,4-dichlorophenyl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]butanamide

2-(3,4-dichlorophenyl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]butanamide (PubChem CID 25221995) has the molecular formula C29H33Cl2F4N3O2 and a molecular weight of 602.50 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]butanamide.

Molecular Properties

• Compound Name: 2-(3,4-dichlorophenyl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]butanamide
• PubChem CID: 25221995
• Molecular Formula: C29H33Cl2F4N3O2
• Molecular Weight: 602.50 g/mol
• Exact Mass: 601.19
• IUPAC Name: 2-(3,4-dichlorophenyl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]butanamide
• SMILES: CN(Cc1ccc(F)c(C(F)(F)F)c1)C(=O)C(C)(CCN1CCC(N2CCCC2=O)CC1)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C29H33Cl2F4N3O2/c1-28(20-6-7-23(30)24(31)17-20,11-15-37-13-9-21(10-14-37)38-12-3-4-26(38)39)27(40)36(2)18-19-5-8-25(32)22(16-19)29(33,34)35/h5-8,16-17,21H,3-4,9-15,18H2,1-2H3
• InChIKey: XNEWLEJBYAVWCK-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 43.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.50
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]butanamide?

The IUPAC name of 2-(3,4-dichlorophenyl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]butanamide (CID 25221995) is 2-(3,4-dichlorophenyl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]butanamide.

What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]butanamide?

The canonical SMILES for 2-(3,4-dichlorophenyl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]butanamide is CN(Cc1ccc(F)c(C(F)(F)F)c1)C(=O)C(C)(CCN1CCC(N2CCCC2=O)CC1)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 2-(3,4-dichlorophenyl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]butanamide?

The InChIKey is XNEWLEJBYAVWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2F4N3O2/c1-28(20-6-7-23(30)24(31)17-20,11-15-37-13-9-21(10-14-37)38-12-3-4-26(38)39)27(40)36(2)18-19-5-8-25(32)22(16-19)29(33,34)35/h5-8,16-17,21H,3-4,9-15,18H2,1-2H3.

What are the key properties of 2-(3,4-dichlorophenyl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]butanamide?

2-(3,4-dichlorophenyl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]butanamide has a molecular weight of 602.50 g/mol, XLogP of 6.54, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,4-dichlorophenyl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-N,2-dimethyl-4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]butanamide is sourced from PubChem (CID 25221995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).