4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]-methylamino]benzoic acid

C24H19Cl2F3N2O4 — CID 59508635

About 4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]-methylamino]benzoic acid

4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]-methylamino]benzoic acid (PubChem CID 59508635) has the molecular formula C24H19Cl2F3N2O4 and a molecular weight of 527.33 g/mol. Its IUPAC name is 4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]-methylamino]benzoic acid.

Molecular Properties

• Compound Name: 4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]-methylamino]benzoic acid
• PubChem CID: 59508635
• Molecular Formula: C24H19Cl2F3N2O4
• Molecular Weight: 527.33 g/mol
• Exact Mass: 526.07
• IUPAC Name: 4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]-methylamino]benzoic acid
• SMILES: C[C@H](c1ccc(C(=O)N(C)c2ccc(C(=O)O)cc2)cc1Cl)[C@@](O)(c1ccnc(Cl)c1)C(F)(F)F
• InChI: InChI=1S/C24H19Cl2F3N2O4/c1-13(23(35,24(27,28)29)16-9-10-30-20(26)12-16)18-8-5-15(11-19(18)25)21(32)31(2)17-6-3-14(4-7-17)22(33)34/h3-13,35H,1-2H3,(H,33,34)/t13-,23-/m1/s1
• InChIKey: JDHCXNZYGGBLQL-JCQPUDPBSA-N
• XLogP: 5.92
• TPSA: 90.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.33
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]-methylamino]benzoic acid?

The IUPAC name of 4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]-methylamino]benzoic acid (CID 59508635) is 4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]-methylamino]benzoic acid.

What is the SMILES notation for 4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]-methylamino]benzoic acid?

The canonical SMILES for 4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]-methylamino]benzoic acid is C[C@H](c1ccc(C(=O)N(C)c2ccc(C(=O)O)cc2)cc1Cl)[C@@](O)(c1ccnc(Cl)c1)C(F)(F)F.

What is the InChIKey of 4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]-methylamino]benzoic acid?

The InChIKey is JDHCXNZYGGBLQL-JCQPUDPBSA-N. The full InChI is InChI=1S/C24H19Cl2F3N2O4/c1-13(23(35,24(27,28)29)16-9-10-30-20(26)12-16)18-8-5-15(11-19(18)25)21(32)31(2)17-6-3-14(4-7-17)22(33)34/h3-13,35H,1-2H3,(H,33,34)/t13-,23-/m1/s1.

What are the key properties of 4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]-methylamino]benzoic acid?

4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]-methylamino]benzoic acid has a molecular weight of 527.33 g/mol, XLogP of 5.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]-methylamino]benzoic acid is sourced from PubChem (CID 59508635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).