N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-fluoro-N-propan-2-ylbenzamide

C30H35ClFN3O2 — CID 4307810

About N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-fluoro-N-propan-2-ylbenzamide

N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-fluoro-N-propan-2-ylbenzamide (PubChem CID 4307810) has the molecular formula C30H35ClFN3O2 and a molecular weight of 524.08 g/mol. Its IUPAC name is N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-fluoro-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-fluoro-N-propan-2-ylbenzamide
• PubChem CID: 4307810
• Molecular Formula: C30H35ClFN3O2
• Molecular Weight: 524.08 g/mol
• Exact Mass: 523.24
• IUPAC Name: N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-fluoro-N-propan-2-ylbenzamide
• SMILES: CC(C)N(CC(=O)N(Cc1cccn1Cc1ccccc1Cl)C1CCCCC1)C(=O)c1ccccc1F
• InChI: InChI=1S/C30H35ClFN3O2/c1-22(2)34(30(37)26-15-7-9-17-28(26)32)21-29(36)35(24-12-4-3-5-13-24)20-25-14-10-18-33(25)19-23-11-6-8-16-27(23)31/h6-11,14-18,22,24H,3-5,12-13,19-21H2,1-2H3
• InChIKey: AZHMSOJVPMFMEV-UHFFFAOYSA-N
• XLogP: 6.54
• TPSA: 45.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.08
LogP ≤ 5	6.54
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]-2-fluoro-N-propan-2-ylbenzamide?

The IUPAC name of N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-fluoro-N-propan-2-ylbenzamide (CID 4307810) is N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-fluoro-N-propan-2-ylbenzamide.

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

The canonical SMILES for N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-fluoro-N-propan-2-ylbenzamide is CC(C)N(CC(=O)N(Cc1cccn1Cc1ccccc1Cl)C1CCCCC1)C(=O)c1ccccc1F.

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

The InChIKey is AZHMSOJVPMFMEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClFN3O2/c1-22(2)34(30(37)26-15-7-9-17-28(26)32)21-29(36)35(24-12-4-3-5-13-24)20-25-14-10-18-33(25)19-23-11-6-8-16-27(23)31/h6-11,14-18,22,24H,3-5,12-13,19-21H2,1-2H3.

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

N-[2-[[1-[(2-chlorophenyl)methyl]pyrrol-2-yl]methyl-cyclohexylamino]-2-oxoethyl]-2-fluoro-N-propan-2-ylbenzamide has a molecular weight of 524.08 g/mol, XLogP of 6.54, 9 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]-2-fluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 4307810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).