2-chloro-3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonyl]benzoic acid

C21H12Cl3F3N2O3 — CID 58268033

IUPAC2-chloro-3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonyl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)c2ncc(Cl)cc2NCc2ccc(Cl)c(C(F)(F)F)c2)c1Cl
InChIInChI=1S/C21H12Cl3F3N2O3/c22-11-7-16(28-8-10-4-5-15(23)14(6-10)21(25,26)27)18(29-9-11)19(30)12-2-1-3-13(17(12)24)20(31)32/h1-7,9,28H,8H2,(H,31,32)
InChIKeyMUJGDRSWNRGZHU-UHFFFAOYSA-N
MW503.69 g/mol
LogP6.60
Rot. Bonds6

About 2-chloro-3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonyl]benzoic acid

2-chloro-3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonyl]benzoic acid (PubChem CID 58268033) has the molecular formula C21H12Cl3F3N2O3 and a molecular weight of 503.69 g/mol. Its IUPAC name is 2-chloro-3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonyl]benzoic acid.

Molecular Properties

Compound Name2-chloro-3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonyl]benzoic acid
PubChem CID58268033
Molecular FormulaC21H12Cl3F3N2O3
Molecular Weight503.69 g/mol
Exact Mass501.99
IUPAC Name2-chloro-3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonyl]benzoic acid
SMILESO=C(O)c1cccc(C(=O)c2ncc(Cl)cc2NCc2ccc(Cl)c(C(F)(F)F)c2)c1Cl
InChIInChI=1S/C21H12Cl3F3N2O3/c22-11-7-16(28-8-10-4-5-15(23)14(6-10)21(25,26)27)18(29-9-11)19(30)12-2-1-3-13(17(12)24)20(31)32/h1-7,9,28H,8H2,(H,31,32)
InChIKeyMUJGDRSWNRGZHU-UHFFFAOYSA-N
XLogP6.60
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.69
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-chloro-3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonyl]benzoic acid with MolForge

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Related Compounds

2-[[6-(2-Chlorophenyl)-3-pyridinyl]amino]-5-methylbenzoic acid
CID 25188115
2-[[6-(3-Chlorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid
CID 25188119
2-[(5-Chloro-2-phenyl-3-pyridinyl)amino]-5-methylbenzoic acid
CID 46847428
2-[[6-(2-Chlorophenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid
CID 46847894
2-[[6-(2-Chlorophenyl)-3-pyridinyl]amino]-5-cyclopropylbenzoic acid
CID 56968469
5-Chloro-2-[[6-(2-chlorophenyl)-3-pyridinyl]amino]benzoic acid
CID 57479004
2-(3'-Chloro-2,4'-bipyridin-5-ylamino)-5-methylbenzoic acid
CID 66766326
5-Chloro-3-[2-[4-(trifluoromethyl)phenyl]ethylamino]pyridine-2-carboxylic acid
CID 172456066
5-Chloro-3-[[4-(trifluoromethyl)phenyl]methylamino]pyridine-2-carboxylic acid
CID 172467523
5-Chloro-3-[(4-fluorophenyl)methylamino]pyridine-2-carboxylic acid
CID 172469691
5-[3-((R)-1-amino-propyl)-6-chloro-2-fluoro-benzoyl]-pyridine-2-carboxylic acid
CID 89544873
5-[5-(4-chloro-N-methylanilino)pyridine-2-carbonyl]-2-[4-(trifluoromethyl)anilino]benzoic acid
CID 46913184

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonyl]benzoic acid?
The IUPAC name of 2-chloro-3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonyl]benzoic acid (CID 58268033) is 2-chloro-3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonyl]benzoic acid.
What is the SMILES notation for 2-chloro-3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonyl]benzoic acid?
The canonical SMILES for 2-chloro-3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonyl]benzoic acid is O=C(O)c1cccc(C(=O)c2ncc(Cl)cc2NCc2ccc(Cl)c(C(F)(F)F)c2)c1Cl.
What is the InChIKey of 2-chloro-3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonyl]benzoic acid?
The InChIKey is MUJGDRSWNRGZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl3F3N2O3/c22-11-7-16(28-8-10-4-5-15(23)14(6-10)21(25,26)27)18(29-9-11)19(30)12-2-1-3-13(17(12)24)20(31)32/h1-7,9,28H,8H2,(H,31,32).
What are the key properties of 2-chloro-3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonyl]benzoic acid?
2-chloro-3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonyl]benzoic acid has a molecular weight of 503.69 g/mol, XLogP of 6.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[5-chloro-3-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyridine-2-carbonyl]benzoic acid is sourced from PubChem (CID 58268033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).