N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methylbutan-2-yl)-4-(trifluoromethyl)benzamide

C25H26ClF3N2O — CID 4599873

About N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methylbutan-2-yl)-4-(trifluoromethyl)benzamide

N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methylbutan-2-yl)-4-(trifluoromethyl)benzamide (PubChem CID 4599873) has the molecular formula C25H26ClF3N2O and a molecular weight of 462.94 g/mol. Its IUPAC name is N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methylbutan-2-yl)-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methylbutan-2-yl)-4-(trifluoromethyl)benzamide
• PubChem CID: 4599873
• Molecular Formula: C25H26ClF3N2O
• Molecular Weight: 462.94 g/mol
• Exact Mass: 462.17
• IUPAC Name: N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methylbutan-2-yl)-4-(trifluoromethyl)benzamide
• SMILES: CC(C)C(C)N(Cc1cccn1Cc1cccc(Cl)c1)C(=O)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C25H26ClF3N2O/c1-17(2)18(3)31(24(32)20-9-11-21(12-10-20)25(27,28)29)16-23-8-5-13-30(23)15-19-6-4-7-22(26)14-19/h4-14,17-18H,15-16H2,1-3H3
• InChIKey: XSQPVZQMPBOFJQ-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 25.24 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.94
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methylbutan-2-yl)-4-(trifluoromethyl)benzamide?

The IUPAC name of N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methylbutan-2-yl)-4-(trifluoromethyl)benzamide (CID 4599873) is N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methylbutan-2-yl)-4-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methylbutan-2-yl)-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methylbutan-2-yl)-4-(trifluoromethyl)benzamide is CC(C)C(C)N(Cc1cccn1Cc1cccc(Cl)c1)C(=O)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methylbutan-2-yl)-4-(trifluoromethyl)benzamide?

The InChIKey is XSQPVZQMPBOFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF3N2O/c1-17(2)18(3)31(24(32)20-9-11-21(12-10-20)25(27,28)29)16-23-8-5-13-30(23)15-19-6-4-7-22(26)14-19/h4-14,17-18H,15-16H2,1-3H3.

What are the key properties of N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methylbutan-2-yl)-4-(trifluoromethyl)benzamide?

N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methylbutan-2-yl)-4-(trifluoromethyl)benzamide has a molecular weight of 462.94 g/mol, XLogP of 6.90, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[(3-chlorophenyl)methyl]pyrrol-2-yl]methyl]-N-(3-methylbutan-2-yl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 4599873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).