5-[(4-chlorobenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid

C26H29ClF3N3O5 — CID 146060890

About 5-[(4-chlorobenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid

5-[(4-chlorobenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146060890) has the molecular formula C26H29ClF3N3O5 and a molecular weight of 555.98 g/mol. Its IUPAC name is 5-[(4-chlorobenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[(4-chlorobenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146060890
• Molecular Formula: C26H29ClF3N3O5
• Molecular Weight: 555.98 g/mol
• Exact Mass: 555.17
• IUPAC Name: 5-[(4-chlorobenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(Nc1ccc(N2CCCC(CN3CCCC3)C2)c(C(=O)O)c1)c1ccc(Cl)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H28ClN3O3.C2HF3O2/c25-19-7-5-18(6-8-19)23(29)26-20-9-10-22(21(14-20)24(30)31)28-13-3-4-17(16-28)15-27-11-1-2-12-27;3-2(4,5)1(6)7/h5-10,14,17H,1-4,11-13,15-16H2,(H,26,29)(H,30,31);(H,6,7)
• InChIKey: SIFSWNXEHCZNBZ-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 110.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.98
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-[(4-chlorobenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[(4-chlorobenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (CID 146060890) is 5-[(4-chlorobenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-[(4-chlorobenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-[(4-chlorobenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(N2CCCC(CN3CCCC3)C2)c(C(=O)O)c1)c1ccc(Cl)cc1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[(4-chlorobenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is SIFSWNXEHCZNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClN3O3.C2HF3O2/c25-19-7-5-18(6-8-19)23(29)26-20-9-10-22(21(14-20)24(30)31)28-13-3-4-17(16-28)15-27-11-1-2-12-27;3-2(4,5)1(6)7/h5-10,14,17H,1-4,11-13,15-16H2,(H,26,29)(H,30,31);(H,6,7).

What are the key properties of 5-[(4-chlorobenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

5-[(4-chlorobenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 555.98 g/mol, XLogP of 5.24, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(4-chlorobenzoyl)amino]-2-[3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146060890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).