5-chloro-2-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid;ethyl 2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-cyclopropylbenzoate

C42H33Cl2F3N4O4 — CID 159493300

IUPAC5-chloro-2-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid;ethyl 2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-cyclopropylbenzoate
SMILESCCOC(=O)c1cc(C2CC2)ccc1Nc1ccc(-c2ccccc2Cl)nc1.O=C(O)c1cc(Cl)ccc1Nc1ccc(-c2ccccc2C(F)(F)F)nc1
InChIInChI=1S/C23H21ClN2O2.C19H12ClF3N2O2/c1-2-28-23(27)19-13-16(15-7-8-15)9-11-22(19)26-17-10-12-21(25-14-17)18-5-3-4-6-20(18)24;20-11-5-7-17(14(9-11)18(26)27)25-12-6-8-16(24-10-12)13-3-1-2-4-15(13)19(21,22)23/h3-6,9-15,26H,2,7-8H2,1H3;1-10,25H,(H,26,27)
InChIKeyLYLUDQMINWPATL-UHFFFAOYSA-N
MW785.65 g/mol
LogP12.06
Rot. Bonds10

About 5-chloro-2-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid;ethyl 2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-cyclopropylbenzoate

5-chloro-2-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid;ethyl 2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-cyclopropylbenzoate (PubChem CID 159493300) has the molecular formula C42H33Cl2F3N4O4 and a molecular weight of 785.65 g/mol. Its IUPAC name is 5-chloro-2-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid;ethyl 2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-cyclopropylbenzoate.

Molecular Properties

Compound Name5-chloro-2-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid;ethyl 2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-cyclopropylbenzoate
PubChem CID159493300
Molecular FormulaC42H33Cl2F3N4O4
Molecular Weight785.65 g/mol
Exact Mass784.18
IUPAC Name5-chloro-2-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid;ethyl 2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-cyclopropylbenzoate
SMILESCCOC(=O)c1cc(C2CC2)ccc1Nc1ccc(-c2ccccc2Cl)nc1.O=C(O)c1cc(Cl)ccc1Nc1ccc(-c2ccccc2C(F)(F)F)nc1
InChIInChI=1S/C23H21ClN2O2.C19H12ClF3N2O2/c1-2-28-23(27)19-13-16(15-7-8-15)9-11-22(19)26-17-10-12-21(25-14-17)18-5-3-4-6-20(18)24;20-11-5-7-17(14(9-11)18(26)27)25-12-6-8-16(24-10-12)13-3-1-2-4-15(13)19(21,22)23/h3-6,9-15,26H,2,7-8H2,1H3;1-10,25H,(H,26,27)
InChIKeyLYLUDQMINWPATL-UHFFFAOYSA-N
XLogP12.06
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.65
LogP ≤ 512.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[6-(2-Chlorophenyl)-3-pyridinyl]amino]-5-cyclopropylbenzoic acid
CID 56968469
5-Chloro-2-[[6-[2-(trifluoromethyl)phenyl]pyridin-3-yl]amino]benzoic acid
CID 57479007
2-[[6-(3-Chlorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid;5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid
CID 68405956
4-[4-[3-[4-[2-[3-[2-(4-Carboxyphenyl)-4-pyridinyl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]-3-chloro-4-methoxycarbonylphenyl]phenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid
CID 87114445
4-[4-[3-[4-[2-[3-[2-(4-Carboxyphenyl)-4-pyridinyl]-4,4,4-trifluoro-3-hydroxybutan-2-yl]-4-methoxycarbonylphenyl]-2-chlorophenyl]-1,1,1-trifluoro-2-hydroxybutan-2-yl]-2-pyridinyl]benzoic acid
CID 87149615
Tert-butyl 5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]pyridin-3-yl]amino]benzoate;5-methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]pyridin-3-yl]amino]benzoic acid
CID 87384406
[2-[[6-(2-Chlorophenyl)-3-pyridinyl]amino]-5-methylbenzoyl] 3-fluoro-2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]benzoate
CID 87440453
[2-[[6-(2-Fluorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoyl] 2-[[6-(3-chlorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate
CID 87441041
[5-Methyl-2-[[5-methyl-6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoyl] 2-[[6-(3-chlorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoate
CID 87441166
Bis(3-pyrazin-2-ylpropyl 5-[2-chloro-4-(trifluoromethyl)phenyl]-2-nitrobenzoate);hydrate
CID 88778438
4-[3-Chloro-4-[3-[3-[3-chloro-4-[4,4,4-trifluoro-3-hydroxy-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]benzoyl]oxy-4,4,4-trifluoro-3-(2-methyl-4-pyridinyl)butan-2-yl]phenyl]benzoic acid
CID 90934955
Methyl 2-[(2-butan-2-yl-4-ethyl-3-pyridinyl)amino]-5-chloro-4-(2-ethyl-6-fluorophenyl)-3-fluorobenzoate
CID 156190126

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid;ethyl 2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-cyclopropylbenzoate?
The IUPAC name of 5-chloro-2-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid;ethyl 2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-cyclopropylbenzoate (CID 159493300) is 5-chloro-2-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid;ethyl 2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-cyclopropylbenzoate.
What is the SMILES notation for 5-chloro-2-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid;ethyl 2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-cyclopropylbenzoate?
The canonical SMILES for 5-chloro-2-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid;ethyl 2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-cyclopropylbenzoate is CCOC(=O)c1cc(C2CC2)ccc1Nc1ccc(-c2ccccc2Cl)nc1.O=C(O)c1cc(Cl)ccc1Nc1ccc(-c2ccccc2C(F)(F)F)nc1.
What is the InChIKey of 5-chloro-2-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid;ethyl 2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-cyclopropylbenzoate?
The InChIKey is LYLUDQMINWPATL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O2.C19H12ClF3N2O2/c1-2-28-23(27)19-13-16(15-7-8-15)9-11-22(19)26-17-10-12-21(25-14-17)18-5-3-4-6-20(18)24;20-11-5-7-17(14(9-11)18(26)27)25-12-6-8-16(24-10-12)13-3-1-2-4-15(13)19(21,22)23/h3-6,9-15,26H,2,7-8H2,1H3;1-10,25H,(H,26,27).
What are the key properties of 5-chloro-2-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid;ethyl 2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-cyclopropylbenzoate?
5-chloro-2-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid;ethyl 2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-cyclopropylbenzoate has a molecular weight of 785.65 g/mol, XLogP of 12.06, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[[6-[2-(trifluoromethyl)phenyl]-3-pyridinyl]amino]benzoic acid;ethyl 2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]-5-cyclopropylbenzoate is sourced from PubChem (CID 159493300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).