N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-pentyl-3-(trifluoromethyl)benzamide

C32H40F3N3O2 — CID 3316132

About N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-pentyl-3-(trifluoromethyl)benzamide

N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-pentyl-3-(trifluoromethyl)benzamide (PubChem CID 3316132) has the molecular formula C32H40F3N3O2 and a molecular weight of 555.69 g/mol. Its IUPAC name is N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-pentyl-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-pentyl-3-(trifluoromethyl)benzamide
• PubChem CID: 3316132
• Molecular Formula: C32H40F3N3O2
• Molecular Weight: 555.69 g/mol
• Exact Mass: 555.31
• IUPAC Name: N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-pentyl-3-(trifluoromethyl)benzamide
• SMILES: CCCCCN(CC(=O)N(Cc1cccn1Cc1ccccc1C)C(C)CC)C(=O)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C32H40F3N3O2/c1-5-7-10-18-37(31(40)26-15-11-16-28(20-26)32(33,34)35)23-30(39)38(25(4)6-2)22-29-17-12-19-36(29)21-27-14-9-8-13-24(27)3/h8-9,11-17,19-20,25H,5-7,10,18,21-23H2,1-4H3
• InChIKey: UVORFPFJIWKFFQ-UHFFFAOYSA-N
• XLogP: 7.32
• TPSA: 45.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.69
LogP ≤ 5	7.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-pentyl-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-pentyl-3-(trifluoromethyl)benzamide (CID 3316132) is N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-pentyl-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-pentyl-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-pentyl-3-(trifluoromethyl)benzamide is CCCCCN(CC(=O)N(Cc1cccn1Cc1ccccc1C)C(C)CC)C(=O)c1cccc(C(F)(F)F)c1.

What is the InChIKey of N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-pentyl-3-(trifluoromethyl)benzamide?

The InChIKey is UVORFPFJIWKFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40F3N3O2/c1-5-7-10-18-37(31(40)26-15-11-16-28(20-26)32(33,34)35)23-30(39)38(25(4)6-2)22-29-17-12-19-36(29)21-27-14-9-8-13-24(27)3/h8-9,11-17,19-20,25H,5-7,10,18,21-23H2,1-4H3.

What are the key properties of N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-pentyl-3-(trifluoromethyl)benzamide?

N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-pentyl-3-(trifluoromethyl)benzamide has a molecular weight of 555.69 g/mol, XLogP of 7.32, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[butan-2-yl-[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl]amino]-2-oxoethyl]-N-pentyl-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 3316132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).