2-[(4-fluorobenzoyl)amino]-5-[3-(3-methylphenyl)pyrrolidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid

C27H24F4N2O5 — CID 146057915

About 2-[(4-fluorobenzoyl)amino]-5-[3-(3-methylphenyl)pyrrolidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid

2-[(4-fluorobenzoyl)amino]-5-[3-(3-methylphenyl)pyrrolidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 146057915) has the molecular formula C27H24F4N2O5 and a molecular weight of 532.49 g/mol. Its IUPAC name is 2-[(4-fluorobenzoyl)amino]-5-[3-(3-methylphenyl)pyrrolidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[(4-fluorobenzoyl)amino]-5-[3-(3-methylphenyl)pyrrolidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
• PubChem CID: 146057915
• Molecular Formula: C27H24F4N2O5
• Molecular Weight: 532.49 g/mol
• Exact Mass: 532.16
• IUPAC Name: 2-[(4-fluorobenzoyl)amino]-5-[3-(3-methylphenyl)pyrrolidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid
• SMILES: Cc1cccc(C2CCN(c3ccc(NC(=O)c4ccc(F)cc4)c(C(=O)O)c3)C2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C25H23FN2O3.C2HF3O2/c1-16-3-2-4-18(13-16)19-11-12-28(15-19)21-9-10-23(22(14-21)25(30)31)27-24(29)17-5-7-20(26)8-6-17;3-2(4,5)1(6)7/h2-10,13-14,19H,11-12,15H2,1H3,(H,27,29)(H,30,31);(H,6,7)
• InChIKey: IYAWYMQYDFXRLP-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 106.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.49
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorobenzoyl)amino]-5-[3-(3-methylphenyl)pyrrolidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[(4-fluorobenzoyl)amino]-5-[3-(3-methylphenyl)pyrrolidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid (CID 146057915) is 2-[(4-fluorobenzoyl)amino]-5-[3-(3-methylphenyl)pyrrolidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for 2-[(4-fluorobenzoyl)amino]-5-[3-(3-methylphenyl)pyrrolidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is Cc1cccc(C2CCN(c3ccc(NC(=O)c4ccc(F)cc4)c(C(=O)O)c3)C2)c1.O=C(O)C(F)(F)F.

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

The InChIKey is IYAWYMQYDFXRLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN2O3.C2HF3O2/c1-16-3-2-4-18(13-16)19-11-12-28(15-19)21-9-10-23(22(14-21)25(30)31)27-24(29)17-5-7-20(26)8-6-17;3-2(4,5)1(6)7/h2-10,13-14,19H,11-12,15H2,1H3,(H,27,29)(H,30,31);(H,6,7).

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

2-[(4-fluorobenzoyl)amino]-5-[3-(3-methylphenyl)pyrrolidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 532.49 g/mol, XLogP of 5.71, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-fluorobenzoyl)amino]-5-[3-(3-methylphenyl)pyrrolidin-1-yl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146057915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).