2-(3-chloro-2-methylanilino)benzoic acid;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid

C27H21ClF3N3O4 — CID 66813719

IUPAC2-(3-chloro-2-methylanilino)benzoic acid;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
SMILESCc1c(Cl)cccc1Nc1ccccc1C(=O)O.O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H12ClNO2.C13H9F3N2O2/c1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18;14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h2-8,16H,1H3,(H,17,18);1-7H,(H,17,18)(H,19,20)
InChIKeyTWDMHTBHXAAXKC-UHFFFAOYSA-N
MW543.93 g/mol
LogP7.63
Rot. Bonds6

About 2-(3-chloro-2-methylanilino)benzoic acid;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid

2-(3-chloro-2-methylanilino)benzoic acid;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid (PubChem CID 66813719) has the molecular formula C27H21ClF3N3O4 and a molecular weight of 543.93 g/mol. Its IUPAC name is 2-(3-chloro-2-methylanilino)benzoic acid;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(3-chloro-2-methylanilino)benzoic acid;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
PubChem CID66813719
Molecular FormulaC27H21ClF3N3O4
Molecular Weight543.93 g/mol
Exact Mass543.12
IUPAC Name2-(3-chloro-2-methylanilino)benzoic acid;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
SMILESCc1c(Cl)cccc1Nc1ccccc1C(=O)O.O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C14H12ClNO2.C13H9F3N2O2/c1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18;14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h2-8,16H,1H3,(H,17,18);1-7H,(H,17,18)(H,19,20)
InChIKeyTWDMHTBHXAAXKC-UHFFFAOYSA-N
XLogP7.63
TPSA111.55 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.93
LogP ≤ 57.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-chloro-2-methylanilino)benzoic acid;(3-oxo-1H-2-benzofuran-1-yl) 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 66685436
2-(3-chloro-2-methylanilino)pyridine-3-carboxylic acid
CID 67783774
2-(2-chloroanilino)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 23632330
N-(4-chlorophenyl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 1263788
acetic acid;2-[2-methyl-3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
CID 175172290
(3-methylpiperazin-1-yl)-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]methanone
CID 119576762
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2373172
2-[2-methoxy-5-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
CID 178064922
2-[[2-(trifluoromethyl)-4-pyridinyl]amino]pyridine-3-carboxylic acid
CID 11716131
2-dimethoxyphosphoryl-1-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]ethanone
CID 89290625
N-methyl-N-(2-pyrrolidin-1-ylethyl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 56509980
N-(3-chloro-2-methylphenyl)-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzamide
CID 1313623

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylanilino)benzoic acid;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid?
The IUPAC name of 2-(3-chloro-2-methylanilino)benzoic acid;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid (CID 66813719) is 2-(3-chloro-2-methylanilino)benzoic acid;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(3-chloro-2-methylanilino)benzoic acid;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-(3-chloro-2-methylanilino)benzoic acid;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid is Cc1c(Cl)cccc1Nc1ccccc1C(=O)O.O=C(O)c1cccnc1Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(3-chloro-2-methylanilino)benzoic acid;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid?
The InChIKey is TWDMHTBHXAAXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO2.C13H9F3N2O2/c1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18;14-13(15,16)8-3-1-4-9(7-8)18-11-10(12(19)20)5-2-6-17-11/h2-8,16H,1H3,(H,17,18);1-7H,(H,17,18)(H,19,20).
What are the key properties of 2-(3-chloro-2-methylanilino)benzoic acid;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid?
2-(3-chloro-2-methylanilino)benzoic acid;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid has a molecular weight of 543.93 g/mol, XLogP of 7.63, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylanilino)benzoic acid;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid is sourced from PubChem (CID 66813719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).