5-[(2-fluorobenzoyl)amino]-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid

C24H28FN3O3 — CID 94083685

About 5-[(2-fluorobenzoyl)amino]-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid

5-[(2-fluorobenzoyl)amino]-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid (PubChem CID 94083685) has the molecular formula C24H28FN3O3 and a molecular weight of 425.50 g/mol. Its IUPAC name is 5-[(2-fluorobenzoyl)amino]-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 5-[(2-fluorobenzoyl)amino]-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
• PubChem CID: 94083685
• Molecular Formula: C24H28FN3O3
• Molecular Weight: 425.50 g/mol
• Exact Mass: 425.21
• IUPAC Name: 5-[(2-fluorobenzoyl)amino]-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid
• SMILES: O=C(Nc1ccc(N2CCC[C@@H](CN3CCCC3)C2)c(C(=O)O)c1)c1ccccc1F
• InChI: InChI=1S/C24H28FN3O3/c25-21-8-2-1-7-19(21)23(29)26-18-9-10-22(20(14-18)24(30)31)28-13-5-6-17(16-28)15-27-11-3-4-12-27/h1-2,7-10,14,17H,3-6,11-13,15-16H2,(H,26,29)(H,30,31)/t17-/m0/s1
• InChIKey: QSZBCJLMMLFCSG-KRWDZBQOSA-N
• XLogP: 4.09
• TPSA: 72.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.50
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2-fluorobenzoyl)amino]-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid?

The IUPAC name of 5-[(2-fluorobenzoyl)amino]-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid (CID 94083685) is 5-[(2-fluorobenzoyl)amino]-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid.

What is the SMILES notation for 5-[(2-fluorobenzoyl)amino]-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid?

The canonical SMILES for 5-[(2-fluorobenzoyl)amino]-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid is O=C(Nc1ccc(N2CCC[C@@H](CN3CCCC3)C2)c(C(=O)O)c1)c1ccccc1F.

What is the InChIKey of 5-[(2-fluorobenzoyl)amino]-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid?

The InChIKey is QSZBCJLMMLFCSG-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H28FN3O3/c25-21-8-2-1-7-19(21)23(29)26-18-9-10-22(20(14-18)24(30)31)28-13-5-6-17(16-28)15-27-11-3-4-12-27/h1-2,7-10,14,17H,3-6,11-13,15-16H2,(H,26,29)(H,30,31)/t17-/m0/s1.

What are the key properties of 5-[(2-fluorobenzoyl)amino]-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid?

5-[(2-fluorobenzoyl)amino]-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid has a molecular weight of 425.50 g/mol, XLogP of 4.09, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-fluorobenzoyl)amino]-2-[(3S)-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid is sourced from PubChem (CID 94083685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).