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

C31H37ClFN3O2 — CID 5219792

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

N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-fluoro-N-(2-methylpropyl)benzamide (PubChem CID 5219792) has the molecular formula C31H37ClFN3O2 and a molecular weight of 538.11 g/mol. Its IUPAC name is N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-fluoro-N-(2-methylpropyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-fluoro-N-(2-methylpropyl)benzamide
• PubChem CID: 5219792
• Molecular Formula: C31H37ClFN3O2
• Molecular Weight: 538.11 g/mol
• Exact Mass: 537.26
• IUPAC Name: N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-fluoro-N-(2-methylpropyl)benzamide
• SMILES: CC(C)CN(CC(=O)N(Cc1cccn1Cc1ccccc1Cl)C1CCCCC1)C(=O)c1ccc(F)cc1
• InChI: InChI=1S/C31H37ClFN3O2/c1-23(2)19-35(31(38)24-14-16-26(33)17-15-24)22-30(37)36(27-10-4-3-5-11-27)21-28-12-8-18-34(28)20-25-9-6-7-13-29(25)32/h6-9,12-18,23,27H,3-5,10-11,19-22H2,1-2H3
• InChIKey: RKTRYOWSKNCBGX-UHFFFAOYSA-N
• XLogP: 6.79
• TPSA: 45.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.11
LogP ≤ 5	6.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-fluoro-N-(2-methylpropyl)benzamide (CID 5219792) is N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-fluoro-N-(2-methylpropyl)benzamide.

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

The canonical SMILES for N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-fluoro-N-(2-methylpropyl)benzamide is CC(C)CN(CC(=O)N(Cc1cccn1Cc1ccccc1Cl)C1CCCCC1)C(=O)c1ccc(F)cc1.

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

The InChIKey is RKTRYOWSKNCBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37ClFN3O2/c1-23(2)19-35(31(38)24-14-16-26(33)17-15-24)22-30(37)36(27-10-4-3-5-11-27)21-28-12-8-18-34(28)20-25-9-6-7-13-29(25)32/h6-9,12-18,23,27H,3-5,10-11,19-22H2,1-2H3.

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

N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-fluoro-N-(2-methylpropyl)benzamide has a molecular weight of 538.11 g/mol, XLogP of 6.79, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-4-fluoro-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 5219792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).