6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-2-carboxylic acid

C22H16Cl2F3N3O4 — CID 46941262

IUPAC6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-2-carboxylic acid
SMILESCC(c1ccc(C(=O)Nc2cccc(C(=O)O)n2)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F
InChIInChI=1S/C22H16Cl2F3N3O4/c1-11(21(34,22(25,26)27)13-7-8-28-17(24)10-13)14-6-5-12(9-15(14)23)19(31)30-18-4-2-3-16(29-18)20(32)33/h2-11,34H,1H3,(H,32,33)(H,29,30,31)
InChIKeyWASDEPIKQZPZLF-UHFFFAOYSA-N
MW514.29 g/mol
LogP5.29
Rot. Bonds6

About 6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-2-carboxylic acid

6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-2-carboxylic acid (PubChem CID 46941262) has the molecular formula C22H16Cl2F3N3O4 and a molecular weight of 514.29 g/mol. Its IUPAC name is 6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-2-carboxylic acid
PubChem CID46941262
Molecular FormulaC22H16Cl2F3N3O4
Molecular Weight514.29 g/mol
Exact Mass513.05
IUPAC Name6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-2-carboxylic acid
SMILESCC(c1ccc(C(=O)Nc2cccc(C(=O)O)n2)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F
InChIInChI=1S/C22H16Cl2F3N3O4/c1-11(21(34,22(25,26)27)13-7-8-28-17(24)10-13)14-6-5-12(9-15(14)23)19(31)30-18-4-2-3-16(29-18)20(32)33/h2-11,34H,1H3,(H,32,33)(H,29,30,31)
InChIKeyWASDEPIKQZPZLF-UHFFFAOYSA-N
XLogP5.29
TPSA112.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.29
LogP ≤ 55.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[6-Amino-5-(4-chlorophenyl)-3-pyridinyl]pyridine-2-carboxylic acid
CID 162677159
5-{3-Chloro-4-[2-(2-chloro-pyridin-4-yl)-3,3,3-trifluoro-2-hydroxy-1-methyl-propyl]-phenyl}-[1,2,4]oxadiazole-3-carboxylic acid ethyl ester
CID 46939950
5-[3-Chloro-4-[3-(2-chloropyridin-4-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-1,2,4-oxadiazole-3-carboxylic acid
CID 46939951
5-[3-Chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methylpyridin-4-yl)butan-2-yl]phenyl]pyridine-2-carboxylic acid
CID 46940286
2-{3-Chloro-4-[-2-(2-chloro-pyridin-4-yl)-3,3,3-trifluoro-2-hydroxy-1-methyl-propyl]-benzoylamino}-isonicotinic acid methyl ester
CID 46941002
2-[3-[[3-Chloro-4-[3-(2-chloropyridin-4-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyrazol-1-yl]acetic acid
CID 46941178
(4-{3-Chloro-4-[2-(2-chloro-pyridin-4-yl)-3,3,3-trifluoro-2-hydroxy-1-methyl-propyl]-benzoylamino}-phenyl)-acetic acid methyl ester
CID 46941181
methyl 2-[4-[[3-chloro-4-[(2R,3R)-3-(2-chloropyridin-4-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]phenyl]acetate
CID 59508564
2-[3-[[3-chloro-4-[(2R,3R)-3-(2-chloropyridin-4-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyrazol-1-yl]acetic acid
CID 59508589
methyl 2-[[3-chloro-4-[(2R,3R)-3-(2-chloropyridin-4-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-4-carboxylate
CID 59508612
5-[3-chloro-4-[(2R,3R)-3-(2-chloropyridin-4-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]phenyl]-1,2,4-oxadiazole-3-carboxylic acid
CID 59508637
2-[4-[[3-chloro-4-[(2R,3R)-3-(2-chloropyridin-4-yl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]phenyl]acetic acid
CID 59508679

Frequently Asked Questions

What is the IUPAC name of 6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-2-carboxylic acid?
The IUPAC name of 6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-2-carboxylic acid (CID 46941262) is 6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-2-carboxylic acid is CC(c1ccc(C(=O)Nc2cccc(C(=O)O)n2)cc1Cl)C(O)(c1ccnc(Cl)c1)C(F)(F)F.
What is the InChIKey of 6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-2-carboxylic acid?
The InChIKey is WASDEPIKQZPZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl2F3N3O4/c1-11(21(34,22(25,26)27)13-7-8-28-17(24)10-13)14-6-5-12(9-15(14)23)19(31)30-18-4-2-3-16(29-18)20(32)33/h2-11,34H,1H3,(H,32,33)(H,29,30,31).
What are the key properties of 6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-2-carboxylic acid?
6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-2-carboxylic acid has a molecular weight of 514.29 g/mol, XLogP of 5.29, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-chloro-4-[3-(2-chloro-4-pyridinyl)-4,4,4-trifluoro-3-hydroxybutan-2-yl]benzoyl]amino]pyridine-2-carboxylic acid is sourced from PubChem (CID 46941262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).