5-[(2-fluorobenzoyl)amino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid

C28H33F4N3O5 — CID 146060882

About 5-[(2-fluorobenzoyl)amino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid

5-[(2-fluorobenzoyl)amino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146060882) has the molecular formula C28H33F4N3O5 and a molecular weight of 567.58 g/mol. Its IUPAC name is 5-[(2-fluorobenzoyl)amino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-[(2-fluorobenzoyl)amino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146060882
• Molecular Formula: C28H33F4N3O5
• Molecular Weight: 567.58 g/mol
• Exact Mass: 567.24
• IUPAC Name: 5-[(2-fluorobenzoyl)amino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: O=C(Nc1ccc(N2CCC(CCN3CCCCC3)CC2)c(C(=O)O)c1)c1ccccc1F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C26H32FN3O3.C2HF3O2/c27-23-7-3-2-6-21(23)25(31)28-20-8-9-24(22(18-20)26(32)33)30-16-11-19(12-17-30)10-15-29-13-4-1-5-14-29;3-2(4,5)1(6)7/h2-3,6-9,18-19H,1,4-5,10-17H2,(H,28,31)(H,32,33);(H,6,7)
• InChIKey: XJYNZBWEMJZVRX-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 110.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.58
LogP ≤ 5	5.50
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-[(2-fluorobenzoyl)amino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-[(2-fluorobenzoyl)amino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (CID 146060882) is 5-[(2-fluorobenzoyl)amino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 5-[(2-fluorobenzoyl)amino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is O=C(Nc1ccc(N2CCC(CCN3CCCCC3)CC2)c(C(=O)O)c1)c1ccccc1F.O=C(O)C(F)(F)F.

What is the InChIKey of 5-[(2-fluorobenzoyl)amino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The InChIKey is XJYNZBWEMJZVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32FN3O3.C2HF3O2/c27-23-7-3-2-6-21(23)25(31)28-20-8-9-24(22(18-20)26(32)33)30-16-11-19(12-17-30)10-15-29-13-4-1-5-14-29;3-2(4,5)1(6)7/h2-3,6-9,18-19H,1,4-5,10-17H2,(H,28,31)(H,32,33);(H,6,7).

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

5-[(2-fluorobenzoyl)amino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 567.58 g/mol, XLogP of 5.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-fluorobenzoyl)amino]-2-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146060882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).