4-(3-chloro-2-pyridinyl)benzoic acid;4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]benzamide

C31H20Cl2F3N3O3 — CID 160556973

IUPAC4-(3-chloro-2-pyridinyl)benzoic acid;4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(-c2ncccc2Cl)cc1.O=C(O)c1ccc(-c2ncccc2Cl)cc1
InChIInChI=1S/C19H12ClF3N2O.C12H8ClNO2/c20-16-2-1-11-24-17(16)12-3-5-13(6-4-12)18(26)25-15-9-7-14(8-10-15)19(21,22)23;13-10-2-1-7-14-11(10)8-3-5-9(6-4-8)12(15)16/h1-11H,(H,25,26);1-7H,(H,15,16)
InChIKeyQYUUYURFAAYEQT-UHFFFAOYSA-N
MW610.42 g/mol
LogP8.77
Rot. Bonds5

About 4-(3-chloro-2-pyridinyl)benzoic acid;4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]benzamide

4-(3-chloro-2-pyridinyl)benzoic acid;4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]benzamide (PubChem CID 160556973) has the molecular formula C31H20Cl2F3N3O3 and a molecular weight of 610.42 g/mol. Its IUPAC name is 4-(3-chloro-2-pyridinyl)benzoic acid;4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-(3-chloro-2-pyridinyl)benzoic acid;4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]benzamide
PubChem CID160556973
Molecular FormulaC31H20Cl2F3N3O3
Molecular Weight610.42 g/mol
Exact Mass609.08
IUPAC Name4-(3-chloro-2-pyridinyl)benzoic acid;4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]benzamide
SMILESO=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(-c2ncccc2Cl)cc1.O=C(O)c1ccc(-c2ncccc2Cl)cc1
InChIInChI=1S/C19H12ClF3N2O.C12H8ClNO2/c20-16-2-1-11-24-17(16)12-3-5-13(6-4-12)18(26)25-15-9-7-14(8-10-15)19(21,22)23;13-10-2-1-7-14-11(10)8-3-5-9(6-4-8)12(15)16/h1-11H,(H,25,26);1-7H,(H,15,16)
InChIKeyQYUUYURFAAYEQT-UHFFFAOYSA-N
XLogP8.77
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.42
LogP ≤ 58.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-chloropyridin-2-yl)-N-(4-(trifluoromethyl)phenyl)benzamide
CID 11428847
4-Piperidinol, 4-(4-chlorophenyl)-1-(4-((7-(trifluoromethyl)-4-quinolinyl)amino)benzoyl)-
CID 3054997
2-(3'-Chloro-2,4'-bipyridin-5-ylamino)-5-methylbenzoic acid
CID 66766326
(14S)-14-[4-(3-chloro-2,6-difluorophenyl)-6-oxo-2,3-dihydropyridin-1-yl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaene-5-carboxylic acid
CID 90060437
4-({(2S)-2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-2-yl]-3-phenylpropanoyl}amino) benzoic acid
CID 118542479
2-(1-((4-carboxyphenyl)amino)-1-oxo-3-phenylpropan-2-yl)-5-(3-chloro-2,6-difluorophenyl)-4-methylpyridine 1-oxide (Example 25) and 6-(1-((4-carboxyphenyl)amino)-1-oxo-3-phenylpropan-2-yl)-3-(3-chloro-2,6-difluorophenyl)-2-methylpyridine 1-oxide (Example 26)
CID 118542544
4-({[5-(3-Chloro-2,6-difluorophenyl)-1-oxidopyridin-2-yl]acetyl}amino) benzoic acid
CID 118548571
4-({(2R)-2-[5-(3-chloro-2,6-difluorophenyl)-1-oxidopyridin-2-yl]-3-phenylpropanoyl}amino) benzoic acid
CID 130202643
US20230271931, Example 24
CID 135175719
4-[({5-[5-Chloro-2-(difluoromethyl)phenyl]-1-oxidopyridin-2-yl}acetyl)amino] benzoic acid
CID 138961768
US10214512, Example 9
CID 139268672
4-(13-chloro-2-hydroxy-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl)-N-pyridin-4-ylbenzamide
CID 44353729

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-pyridinyl)benzoic acid;4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-(3-chloro-2-pyridinyl)benzoic acid;4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]benzamide (CID 160556973) is 4-(3-chloro-2-pyridinyl)benzoic acid;4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-(3-chloro-2-pyridinyl)benzoic acid;4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-(3-chloro-2-pyridinyl)benzoic acid;4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]benzamide is O=C(Nc1ccc(C(F)(F)F)cc1)c1ccc(-c2ncccc2Cl)cc1.O=C(O)c1ccc(-c2ncccc2Cl)cc1.
What is the InChIKey of 4-(3-chloro-2-pyridinyl)benzoic acid;4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]benzamide?
The InChIKey is QYUUYURFAAYEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12ClF3N2O.C12H8ClNO2/c20-16-2-1-11-24-17(16)12-3-5-13(6-4-12)18(26)25-15-9-7-14(8-10-15)19(21,22)23;13-10-2-1-7-14-11(10)8-3-5-9(6-4-8)12(15)16/h1-11H,(H,25,26);1-7H,(H,15,16).
What are the key properties of 4-(3-chloro-2-pyridinyl)benzoic acid;4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]benzamide?
4-(3-chloro-2-pyridinyl)benzoic acid;4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]benzamide has a molecular weight of 610.42 g/mol, XLogP of 8.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-pyridinyl)benzoic acid;4-(3-chloro-2-pyridinyl)-N-[4-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 160556973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).