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

C24H19Cl2F3N2O4 — CID 46941093

IUPAC4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]-methylamino]benzoic acid
SMILESCC(c1ccc(C(=O)N(C)c2ccc(C(=O)O)cc2)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F
InChIInChI=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)
InChIKeyJDHCXNZYGGBLQL-UHFFFAOYSA-N
MW527.33 g/mol
LogP5.92
Rot. Bonds6

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

4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]-methylamino]benzoic acid (PubChem CID 46941093) has the molecular formula C24H19Cl2F3N2O4 and a molecular weight of 527.33 g/mol. Its IUPAC name is 4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]-methylamino]benzoic acid.

Molecular Properties

Compound Name4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]-methylamino]benzoic acid
PubChem CID46941093
Molecular FormulaC24H19Cl2F3N2O4
Molecular Weight527.33 g/mol
Exact Mass526.07
IUPAC Name4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]-methylamino]benzoic acid
SMILESCC(c1ccc(C(=O)N(C)c2ccc(C(=O)O)cc2)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F
InChIInChI=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)
InChIKeyJDHCXNZYGGBLQL-UHFFFAOYSA-N
XLogP5.92
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.33
LogP ≤ 55.92
H-Bond Donors ≤ 52
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]benzoyl]-methylamino]benzoic acid?
The IUPAC name of 4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]-methylamino]benzoic acid (CID 46941093) is 4-[[3-chloro-4-[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-[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-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]-methylamino]benzoic acid is CC(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-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]-methylamino]benzoic acid?
The InChIKey is JDHCXNZYGGBLQL-UHFFFAOYSA-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).
What are the key properties of 4-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]-methylamino]benzoic acid?
4-[[3-chloro-4-[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-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]-methylamino]benzoic acid is sourced from PubChem (CID 46941093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).