3-carbamimidoyl-N-[(2R)-1-[4-(4-fluorobenzoyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide

C29H29FN4O3 — CID 101104400

About 3-carbamimidoyl-N-[(2R)-1-[4-(4-fluorobenzoyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide

3-carbamimidoyl-N-[(2R)-1-[4-(4-fluorobenzoyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide (PubChem CID 101104400) has the molecular formula C29H29FN4O3 and a molecular weight of 500.57 g/mol. Its IUPAC name is 3-carbamimidoyl-N-[(2R)-1-[4-(4-fluorobenzoyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide.

Molecular Properties

• Compound Name: 3-carbamimidoyl-N-[(2R)-1-[4-(4-fluorobenzoyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
• PubChem CID: 101104400
• Molecular Formula: C29H29FN4O3
• Molecular Weight: 500.57 g/mol
• Exact Mass: 500.22
• IUPAC Name: 3-carbamimidoyl-N-[(2R)-1-[4-(4-fluorobenzoyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide
• SMILES: [H]/N=C(\N)c1cccc(C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)c1
• InChI: InChI=1S/C29H29FN4O3/c30-24-11-9-20(10-12-24)26(35)21-13-15-34(16-14-21)29(37)25(17-19-5-2-1-3-6-19)33-28(36)23-8-4-7-22(18-23)27(31)32/h1-12,18,21,25H,13-17H2,(H3,31,32)(H,33,36)/t25-/m1/s1
• InChIKey: GYHJRGJCHFZEOW-RUZDIDTESA-N
• XLogP: 3.57
• TPSA: 116.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.57
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	3
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-carbamimidoyl-N-[(2R)-1-[4-(4-fluorobenzoyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide?

The IUPAC name of 3-carbamimidoyl-N-[(2R)-1-[4-(4-fluorobenzoyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide (CID 101104400) is 3-carbamimidoyl-N-[(2R)-1-[4-(4-fluorobenzoyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide.

What is the SMILES notation for 3-carbamimidoyl-N-[(2R)-1-[4-(4-fluorobenzoyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide?

The canonical SMILES for 3-carbamimidoyl-N-[(2R)-1-[4-(4-fluorobenzoyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide is [H]/N=C(\N)c1cccc(C(=O)N[C@H](Cc2ccccc2)C(=O)N2CCC(C(=O)c3ccc(F)cc3)CC2)c1.

What is the InChIKey of 3-carbamimidoyl-N-[(2R)-1-[4-(4-fluorobenzoyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide?

The InChIKey is GYHJRGJCHFZEOW-RUZDIDTESA-N. The full InChI is InChI=1S/C29H29FN4O3/c30-24-11-9-20(10-12-24)26(35)21-13-15-34(16-14-21)29(37)25(17-19-5-2-1-3-6-19)33-28(36)23-8-4-7-22(18-23)27(31)32/h1-12,18,21,25H,13-17H2,(H3,31,32)(H,33,36)/t25-/m1/s1.

What are the key properties of 3-carbamimidoyl-N-[(2R)-1-[4-(4-fluorobenzoyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide?

3-carbamimidoyl-N-[(2R)-1-[4-(4-fluorobenzoyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide has a molecular weight of 500.57 g/mol, XLogP of 3.57, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-carbamimidoyl-N-[(2R)-1-[4-(4-fluorobenzoyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]benzamide is sourced from PubChem (CID 101104400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).