2-(3-chloro-2-methylanilino)benzoic acid;(3-oxo-1H-2-benzofuran-1-yl) 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate

C35H25ClF3N3O6 — CID 66685436

IUPAC2-(3-chloro-2-methylanilino)benzoic acid;(3-oxo-1H-2-benzofuran-1-yl) 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
SMILESCc1c(Cl)cccc1Nc1ccccc1C(=O)O.O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C21H13F3N2O4.C14H12ClNO2/c22-21(23,24)12-5-3-6-13(11-12)26-17-16(9-4-10-25-17)19(28)30-20-15-8-2-1-7-14(15)18(27)29-20;1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h1-11,20H,(H,25,26);2-8,16H,1H3,(H,17,18)
InChIKeyVXJFESDUQOGJTJ-UHFFFAOYSA-N
MW676.05 g/mol
LogP8.96
Rot. Bonds7

About 2-(3-chloro-2-methylanilino)benzoic acid;(3-oxo-1H-2-benzofuran-1-yl) 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate

2-(3-chloro-2-methylanilino)benzoic acid;(3-oxo-1H-2-benzofuran-1-yl) 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate (PubChem CID 66685436) has the molecular formula C35H25ClF3N3O6 and a molecular weight of 676.05 g/mol. Its IUPAC name is 2-(3-chloro-2-methylanilino)benzoic acid;(3-oxo-1H-2-benzofuran-1-yl) 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate.

Molecular Properties

Compound Name2-(3-chloro-2-methylanilino)benzoic acid;(3-oxo-1H-2-benzofuran-1-yl) 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
PubChem CID66685436
Molecular FormulaC35H25ClF3N3O6
Molecular Weight676.05 g/mol
Exact Mass675.14
IUPAC Name2-(3-chloro-2-methylanilino)benzoic acid;(3-oxo-1H-2-benzofuran-1-yl) 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
SMILESCc1c(Cl)cccc1Nc1ccccc1C(=O)O.O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21
InChIInChI=1S/C21H13F3N2O4.C14H12ClNO2/c22-21(23,24)12-5-3-6-13(11-12)26-17-16(9-4-10-25-17)19(28)30-20-15-8-2-1-7-14(15)18(27)29-20;1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h1-11,20H,(H,25,26);2-8,16H,1H3,(H,17,18)
InChIKeyVXJFESDUQOGJTJ-UHFFFAOYSA-N
XLogP8.96
TPSA126.85 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.05
LogP ≤ 58.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-(3-chloro-2-methylanilino)benzoic acid;2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylic acid
CID 66813719
2-(3-chloro-2-methylanilino)pyridine-3-carboxylic acid
CID 67783774
2-(2-chloroanilino)-N-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 23632330
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2373172
2,2-dimethylpropanoyloxymethyl 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 12673423
2-dimethoxyphosphoryl-1-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]ethanone
CID 89290625
[2-(tert-butylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2363934
[2-(ethylamino)-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2365493
N-(4-chlorophenyl)-2-[3-(trifluoromethyl)anilino]pyridine-3-carboxamide
CID 1263788
(3-methylpiperazin-1-yl)-[2-[3-(trifluoromethyl)anilino]-3-pyridinyl]methanone
CID 119576762
[2-[benzyl(methyl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2342660
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate
CID 2342628

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylanilino)benzoic acid;(3-oxo-1H-2-benzofuran-1-yl) 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?
The IUPAC name of 2-(3-chloro-2-methylanilino)benzoic acid;(3-oxo-1H-2-benzofuran-1-yl) 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate (CID 66685436) is 2-(3-chloro-2-methylanilino)benzoic acid;(3-oxo-1H-2-benzofuran-1-yl) 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate.
What is the SMILES notation for 2-(3-chloro-2-methylanilino)benzoic acid;(3-oxo-1H-2-benzofuran-1-yl) 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?
The canonical SMILES for 2-(3-chloro-2-methylanilino)benzoic acid;(3-oxo-1H-2-benzofuran-1-yl) 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate is Cc1c(Cl)cccc1Nc1ccccc1C(=O)O.O=C1OC(OC(=O)c2cccnc2Nc2cccc(C(F)(F)F)c2)c2ccccc21.
What is the InChIKey of 2-(3-chloro-2-methylanilino)benzoic acid;(3-oxo-1H-2-benzofuran-1-yl) 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?
The InChIKey is VXJFESDUQOGJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N2O4.C14H12ClNO2/c22-21(23,24)12-5-3-6-13(11-12)26-17-16(9-4-10-25-17)19(28)30-20-15-8-2-1-7-14(15)18(27)29-20;1-9-11(15)6-4-8-12(9)16-13-7-3-2-5-10(13)14(17)18/h1-11,20H,(H,25,26);2-8,16H,1H3,(H,17,18).
What are the key properties of 2-(3-chloro-2-methylanilino)benzoic acid;(3-oxo-1H-2-benzofuran-1-yl) 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate?
2-(3-chloro-2-methylanilino)benzoic acid;(3-oxo-1H-2-benzofuran-1-yl) 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate has a molecular weight of 676.05 g/mol, XLogP of 8.96, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylanilino)benzoic acid;(3-oxo-1H-2-benzofuran-1-yl) 2-[3-(trifluoromethyl)anilino]pyridine-3-carboxylate is sourced from PubChem (CID 66685436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).