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

C22H17Cl2F3N2O3 — CID 46940382

IUPAC4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]anilino]benzoic acid
SMILESCC(c1ccc(Nc2ccc(C(=O)O)cc2)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F
InChIInChI=1S/C22H17Cl2F3N2O3/c1-12(21(32,22(25,26)27)14-8-9-28-19(24)10-14)17-7-6-16(11-18(17)23)29-15-4-2-13(3-5-15)20(30)31/h2-12,29,32H,1H3,(H,30,31)
InChIKeyPNWZHUHPJQUIEZ-UHFFFAOYSA-N
MW485.29 g/mol
LogP6.38
Rot. Bonds6

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

4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]anilino]benzoic acid (PubChem CID 46940382) has the molecular formula C22H17Cl2F3N2O3 and a molecular weight of 485.29 g/mol. Its IUPAC name is 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]anilino]benzoic acid.

Molecular Properties

Compound Name4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]anilino]benzoic acid
PubChem CID46940382
Molecular FormulaC22H17Cl2F3N2O3
Molecular Weight485.29 g/mol
Exact Mass484.06
IUPAC Name4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]anilino]benzoic acid
SMILESCC(c1ccc(Nc2ccc(C(=O)O)cc2)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F
InChIInChI=1S/C22H17Cl2F3N2O3/c1-12(21(32,22(25,26)27)14-8-9-28-19(24)10-14)17-7-6-16(11-18(17)23)29-15-4-2-13(3-5-15)20(30)31/h2-12,29,32H,1H3,(H,30,31)
InChIKeyPNWZHUHPJQUIEZ-UHFFFAOYSA-N
XLogP6.38
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.29
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]anilino]benzoic acid?
The IUPAC name of 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]anilino]benzoic acid (CID 46940382) is 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]anilino]benzoic acid.
What is the SMILES notation for 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]anilino]benzoic acid?
The canonical SMILES for 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]anilino]benzoic acid is CC(c1ccc(Nc2ccc(C(=O)O)cc2)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F.
What is the InChIKey of 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]anilino]benzoic acid?
The InChIKey is PNWZHUHPJQUIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2F3N2O3/c1-12(21(32,22(25,26)27)14-8-9-28-19(24)10-14)17-7-6-16(11-18(17)23)29-15-4-2-13(3-5-15)20(30)31/h2-12,29,32H,1H3,(H,30,31).
What are the key properties of 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]anilino]benzoic acid?
4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]anilino]benzoic acid has a molecular weight of 485.29 g/mol, XLogP of 6.38, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]anilino]benzoic acid is sourced from PubChem (CID 46940382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).