N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide

C32H37BrF3N3O2 — CID 3999385

About N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide

N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide (PubChem CID 3999385) has the molecular formula C32H37BrF3N3O2 and a molecular weight of 632.57 g/mol. Its IUPAC name is N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide
• PubChem CID: 3999385
• Molecular Formula: C32H37BrF3N3O2
• Molecular Weight: 632.57 g/mol
• Exact Mass: 631.20
• IUPAC Name: N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide
• SMILES: CC(C)CN(CC(=O)N(Cc1cccn1Cc1ccc(Br)cc1)C1CCCCC1)C(=O)c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C32H37BrF3N3O2/c1-23(2)19-38(31(41)25-12-14-26(15-13-25)32(34,35)36)22-30(40)39(28-7-4-3-5-8-28)21-29-9-6-18-37(29)20-24-10-16-27(33)17-11-24/h6,9-18,23,28H,3-5,7-8,19-22H2,1-2H3
• InChIKey: LOBNGTRXUFSYNX-UHFFFAOYSA-N
• XLogP: 7.78
• TPSA: 45.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.57
LogP ≤ 5	7.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide?

The IUPAC name of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide (CID 3999385) is N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide?

The canonical SMILES for N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide is CC(C)CN(CC(=O)N(Cc1cccn1Cc1ccc(Br)cc1)C1CCCCC1)C(=O)c1ccc(C(F)(F)F)cc1.

What is the InChIKey of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide?

The InChIKey is LOBNGTRXUFSYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37BrF3N3O2/c1-23(2)19-38(31(41)25-12-14-26(15-13-25)32(34,35)36)22-30(40)39(28-7-4-3-5-8-28)21-29-9-6-18-37(29)20-24-10-16-27(33)17-11-24/h6,9-18,23,28H,3-5,7-8,19-22H2,1-2H3.

What are the key properties of N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide?

N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide has a molecular weight of 632.57 g/mol, XLogP of 7.78, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-[(4-bromophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-N-(2-methylpropyl)-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 3999385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).