4-(3-chloro-2-pyridinyl)-2-(methylamino)benzoic acid;methyl 4-(3-chloro-2-pyridinyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate

C28H21Cl2F3N4O5 — CID 157478948

IUPAC4-(3-chloro-2-pyridinyl)-2-(methylamino)benzoic acid;methyl 4-(3-chloro-2-pyridinyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate
SMILESCNc1cc(-c2ncccc2Cl)ccc1C(=O)O.COC(=O)c1ccc(-c2ncccc2Cl)cc1NC(=O)C(F)(F)F
InChIInChI=1S/C15H10ClF3N2O3.C13H11ClN2O2/c1-24-13(22)9-5-4-8(12-10(16)3-2-6-20-12)7-11(9)21-14(23)15(17,18)19;1-15-11-7-8(4-5-9(11)13(17)18)12-10(14)3-2-6-16-12/h2-7H,1H3,(H,21,23);2-7,15H,1H3,(H,17,18)
InChIKeyBVXUZLSPFPWOKO-UHFFFAOYSA-N
MW621.40 g/mol
LogP6.83
Rot. Bonds6

About 4-(3-chloro-2-pyridinyl)-2-(methylamino)benzoic acid;methyl 4-(3-chloro-2-pyridinyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate

4-(3-chloro-2-pyridinyl)-2-(methylamino)benzoic acid;methyl 4-(3-chloro-2-pyridinyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate (PubChem CID 157478948) has the molecular formula C28H21Cl2F3N4O5 and a molecular weight of 621.40 g/mol. Its IUPAC name is 4-(3-chloro-2-pyridinyl)-2-(methylamino)benzoic acid;methyl 4-(3-chloro-2-pyridinyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate.

Molecular Properties

Compound Name4-(3-chloro-2-pyridinyl)-2-(methylamino)benzoic acid;methyl 4-(3-chloro-2-pyridinyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate
PubChem CID157478948
Molecular FormulaC28H21Cl2F3N4O5
Molecular Weight621.40 g/mol
Exact Mass620.08
IUPAC Name4-(3-chloro-2-pyridinyl)-2-(methylamino)benzoic acid;methyl 4-(3-chloro-2-pyridinyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate
SMILESCNc1cc(-c2ncccc2Cl)ccc1C(=O)O.COC(=O)c1ccc(-c2ncccc2Cl)cc1NC(=O)C(F)(F)F
InChIInChI=1S/C15H10ClF3N2O3.C13H11ClN2O2/c1-24-13(22)9-5-4-8(12-10(16)3-2-6-20-12)7-11(9)21-14(23)15(17,18)19;1-15-11-7-8(4-5-9(11)13(17)18)12-10(14)3-2-6-16-12/h2-7H,1H3,(H,21,23);2-7,15H,1H3,(H,17,18)
InChIKeyBVXUZLSPFPWOKO-UHFFFAOYSA-N
XLogP6.83
TPSA130.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.40
LogP ≤ 56.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-pyridinyl)-2-(methylamino)benzoic acid;methyl 4-(3-chloro-2-pyridinyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate?
The IUPAC name of 4-(3-chloro-2-pyridinyl)-2-(methylamino)benzoic acid;methyl 4-(3-chloro-2-pyridinyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate (CID 157478948) is 4-(3-chloro-2-pyridinyl)-2-(methylamino)benzoic acid;methyl 4-(3-chloro-2-pyridinyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate.
What is the SMILES notation for 4-(3-chloro-2-pyridinyl)-2-(methylamino)benzoic acid;methyl 4-(3-chloro-2-pyridinyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate?
The canonical SMILES for 4-(3-chloro-2-pyridinyl)-2-(methylamino)benzoic acid;methyl 4-(3-chloro-2-pyridinyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate is CNc1cc(-c2ncccc2Cl)ccc1C(=O)O.COC(=O)c1ccc(-c2ncccc2Cl)cc1NC(=O)C(F)(F)F.
What is the InChIKey of 4-(3-chloro-2-pyridinyl)-2-(methylamino)benzoic acid;methyl 4-(3-chloro-2-pyridinyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate?
The InChIKey is BVXUZLSPFPWOKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3N2O3.C13H11ClN2O2/c1-24-13(22)9-5-4-8(12-10(16)3-2-6-20-12)7-11(9)21-14(23)15(17,18)19;1-15-11-7-8(4-5-9(11)13(17)18)12-10(14)3-2-6-16-12/h2-7H,1H3,(H,21,23);2-7,15H,1H3,(H,17,18).
What are the key properties of 4-(3-chloro-2-pyridinyl)-2-(methylamino)benzoic acid;methyl 4-(3-chloro-2-pyridinyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate?
4-(3-chloro-2-pyridinyl)-2-(methylamino)benzoic acid;methyl 4-(3-chloro-2-pyridinyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate has a molecular weight of 621.40 g/mol, XLogP of 6.83, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-pyridinyl)-2-(methylamino)benzoic acid;methyl 4-(3-chloro-2-pyridinyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate is sourced from PubChem (CID 157478948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).