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

C29H34Cl2F3N3O2 — CID 25221997

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

2-(3,4-dichlorophenyl)-N,2-dimethyl-4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide (PubChem CID 25221997) has the molecular formula C29H34Cl2F3N3O2 and a molecular weight of 584.51 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N,2-dimethyl-4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide.

Molecular Properties

• Compound Name: 2-(3,4-dichlorophenyl)-N,2-dimethyl-4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
• PubChem CID: 25221997
• Molecular Formula: C29H34Cl2F3N3O2
• Molecular Weight: 584.51 g/mol
• Exact Mass: 583.20
• IUPAC Name: 2-(3,4-dichlorophenyl)-N,2-dimethyl-4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide
• SMILES: CN(Cc1ccc(C(F)(F)F)cc1)C(=O)C(C)(CCN1CCC(N2CCCC2=O)CC1)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C29H34Cl2F3N3O2/c1-28(22-9-10-24(30)25(31)18-22,13-17-36-15-11-23(12-16-36)37-14-3-4-26(37)38)27(39)35(2)19-20-5-7-21(8-6-20)29(32,33)34/h5-10,18,23H,3-4,11-17,19H2,1-2H3
• InChIKey: BSYCBMGQUKURJD-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 43.86 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.51
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-(3,4-dichlorophenyl)-N,2-dimethyl-4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide (CID 25221997) is 2-(3,4-dichlorophenyl)-N,2-dimethyl-4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide.

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

The canonical SMILES for 2-(3,4-dichlorophenyl)-N,2-dimethyl-4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide is CN(Cc1ccc(C(F)(F)F)cc1)C(=O)C(C)(CCN1CCC(N2CCCC2=O)CC1)c1ccc(Cl)c(Cl)c1.

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

The InChIKey is BSYCBMGQUKURJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34Cl2F3N3O2/c1-28(22-9-10-24(30)25(31)18-22,13-17-36-15-11-23(12-16-36)37-14-3-4-26(37)38)27(39)35(2)19-20-5-7-21(8-6-20)29(32,33)34/h5-10,18,23H,3-4,11-17,19H2,1-2H3.

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

2-(3,4-dichlorophenyl)-N,2-dimethyl-4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide has a molecular weight of 584.51 g/mol, XLogP of 6.41, 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,2-dimethyl-4-[4-(2-oxopyrrolidin-1-yl)piperidin-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]butanamide is sourced from PubChem (CID 25221997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).