3,5-difluoro-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide

C27H31F2N5O3 — CID 44577993

About 3,5-difluoro-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide

3,5-difluoro-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide (PubChem CID 44577993) has the molecular formula C27H31F2N5O3 and a molecular weight of 511.57 g/mol. Its IUPAC name is 3,5-difluoro-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide.

Molecular Properties

• Compound Name: 3,5-difluoro-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide
• PubChem CID: 44577993
• Molecular Formula: C27H31F2N5O3
• Molecular Weight: 511.57 g/mol
• Exact Mass: 511.24
• IUPAC Name: 3,5-difluoro-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide
• SMILES: Cc1cccc(N/C(=N\[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)NC(=O)c2cc(F)cc(F)c2)c1
• InChI: InChI=1S/C27H31F2N5O3/c1-18-7-6-8-22(13-18)30-27(32-25(36)19-14-20(28)16-21(29)15-19)31-23-9-2-3-12-34(26(23)37)17-24(35)33-10-4-5-11-33/h6-8,13-16,23H,2-5,9-12,17H2,1H3,(H2,30,31,32,36)/t23-/m0/s1
• InChIKey: ZDDJHBXGSGQQCM-QHCPKHFHSA-N
• XLogP: 3.47
• TPSA: 94.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.57
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide?

The IUPAC name of 3,5-difluoro-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide (CID 44577993) is 3,5-difluoro-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide.

What is the SMILES notation for 3,5-difluoro-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide?

The canonical SMILES for 3,5-difluoro-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide is Cc1cccc(N/C(=N\[C@H]2CCCCN(CC(=O)N3CCCC3)C2=O)NC(=O)c2cc(F)cc(F)c2)c1.

What is the InChIKey of 3,5-difluoro-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide?

The InChIKey is ZDDJHBXGSGQQCM-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H31F2N5O3/c1-18-7-6-8-22(13-18)30-27(32-25(36)19-14-20(28)16-21(29)15-19)31-23-9-2-3-12-34(26(23)37)17-24(35)33-10-4-5-11-33/h6-8,13-16,23H,2-5,9-12,17H2,1H3,(H2,30,31,32,36)/t23-/m0/s1.

What are the key properties of 3,5-difluoro-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide?

3,5-difluoro-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide has a molecular weight of 511.57 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-difluoro-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide is sourced from PubChem (CID 44577993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).