2-[4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]phenyl]acetic acid

C24H19Cl2F3N2O4 — CID 59508679

About 2-[4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]phenyl]acetic acid

2-[4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]phenyl]acetic acid (PubChem CID 59508679) has the molecular formula C24H19Cl2F3N2O4 and a molecular weight of 527.33 g/mol. Its IUPAC name is 2-[4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]phenyl]acetic acid
• PubChem CID: 59508679
• Molecular Formula: C24H19Cl2F3N2O4
• Molecular Weight: 527.33 g/mol
• Exact Mass: 526.07
• IUPAC Name: 2-[4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]phenyl]acetic acid
• SMILES: C[C@H](c1ccc(C(=O)Nc2ccc(CC(=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)16-8-9-30-20(26)12-16)18-7-4-15(11-19(18)25)22(34)31-17-5-2-14(3-6-17)10-21(32)33/h2-9,11-13,35H,10H2,1H3,(H,31,34)(H,32,33)/t13-,23-/m1/s1
• InChIKey: LTMRZSXUDLWPRR-JCQPUDPBSA-N
• XLogP: 5.82
• TPSA: 99.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.33
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	3
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 2-[4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]phenyl]acetic acid?

The IUPAC name of 2-[4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]phenyl]acetic acid (CID 59508679) is 2-[4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]phenyl]acetic acid.

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

The canonical SMILES for 2-[4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]phenyl]acetic acid is C[C@H](c1ccc(C(=O)Nc2ccc(CC(=O)O)cc2)cc1Cl)[C@@](O)(c1ccnc(Cl)c1)C(F)(F)F.

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

The InChIKey is LTMRZSXUDLWPRR-JCQPUDPBSA-N. The full InChI is InChI=1S/C24H19Cl2F3N2O4/c1-13(23(35,24(27,28)29)16-8-9-30-20(26)12-16)18-7-4-15(11-19(18)25)22(34)31-17-5-2-14(3-6-17)10-21(32)33/h2-9,11-13,35H,10H2,1H3,(H,31,34)(H,32,33)/t13-,23-/m1/s1.

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

2-[4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]phenyl]acetic acid has a molecular weight of 527.33 g/mol, XLogP of 5.82, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[3-chloro-4-[(2R,3R)-3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]phenyl]acetic acid is sourced from PubChem (CID 59508679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).