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

C30H25Cl2F3N4O6 — CID 161083116

IUPAC4-(3-chloro-2-pyridinyl)-2-(2-methoxyethylamino)benzoic acid;methyl 4-(3-chloro-2-pyridinyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate
SMILESCOC(=O)c1ccc(-c2ncccc2Cl)cc1NC(=O)C(F)(F)F.COCCNc1cc(-c2ncccc2Cl)ccc1C(=O)O
InChIInChI=1S/C15H10ClF3N2O3.C15H15ClN2O3/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;1-21-8-7-17-13-9-10(4-5-11(13)15(19)20)14-12(16)3-2-6-18-14/h2-7H,1H3,(H,21,23);2-6,9,17H,7-8H2,1H3,(H,19,20)
InChIKeyUGDWWTCPVIXQNW-UHFFFAOYSA-N
MW665.45 g/mol
LogP6.85
Rot. Bonds9

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

4-(3-chloro-2-pyridinyl)-2-(2-methoxyethylamino)benzoic acid;methyl 4-(3-chloro-2-pyridinyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate (PubChem CID 161083116) has the molecular formula C30H25Cl2F3N4O6 and a molecular weight of 665.45 g/mol. Its IUPAC name is 4-(3-chloro-2-pyridinyl)-2-(2-methoxyethylamino)benzoic acid;methyl 4-(3-chloro-2-pyridinyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate.

Molecular Properties

Compound Name4-(3-chloro-2-pyridinyl)-2-(2-methoxyethylamino)benzoic acid;methyl 4-(3-chloro-2-pyridinyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate
PubChem CID161083116
Molecular FormulaC30H25Cl2F3N4O6
Molecular Weight665.45 g/mol
Exact Mass664.11
IUPAC Name4-(3-chloro-2-pyridinyl)-2-(2-methoxyethylamino)benzoic acid;methyl 4-(3-chloro-2-pyridinyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate
SMILESCOC(=O)c1ccc(-c2ncccc2Cl)cc1NC(=O)C(F)(F)F.COCCNc1cc(-c2ncccc2Cl)ccc1C(=O)O
InChIInChI=1S/C15H10ClF3N2O3.C15H15ClN2O3/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;1-21-8-7-17-13-9-10(4-5-11(13)15(19)20)14-12(16)3-2-6-18-14/h2-7H,1H3,(H,21,23);2-6,9,17H,7-8H2,1H3,(H,19,20)
InChIKeyUGDWWTCPVIXQNW-UHFFFAOYSA-N
XLogP6.85
TPSA139.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.45
LogP ≤ 56.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-(3-chloro-2-pyridinyl)-2-(2-methoxyethylamino)benzoic acid;methyl 4-(3-chloro-2-pyridinyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate with MolForge

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Related Compounds

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CID 44250944
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CID 3043251
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CID 3043255
Piperazineethanol, 4-(alpha,alpha,alpha-trifluoro-m-tolyl)-, N-(7-chloro-4-quinolyl)anthranilate, dihydrochloride
CID 3043306
2-[4-(3-Chlorophenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate
CID 3043252
2-[4-(5-Chloro-2-methylphenyl)piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate
CID 90669114
Methyl 2-({2-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]vinyl}amino)benzenecarboxylate
CID 5524086
3-[[3-[(2R)-2-[[(2R)-2-(3-chlorophenyl)-2-(2,2,2-trifluoroacetyl)oxyethyl]amino]propyl]-1H-indole-6-carbonyl]amino]propanoic acid
CID 21098830
2-(Pyridine-3-carbonylamino)ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate
CID 21321592
2-[Bis(pyridin-2-ylmethyl)amino]ethyl 2-[3-(trifluoromethyl)anilino]benzoate
CID 42642090
5-Chloro-2-([(2-oxo-2-([3-(pyridin-3-yl)phenyl]amino)ethoxy)acetyl]amino)benzoic acid
CID 44251152
5-Chloro-2-([(2-oxo-2-([3-(pyridin-2-yl)phenyl]amino)ethoxy)acetyl]amino)benzoic acid
CID 44251153

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-pyridinyl)-2-(2-methoxyethylamino)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-(2-methoxyethylamino)benzoic acid;methyl 4-(3-chloro-2-pyridinyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate (CID 161083116) is 4-(3-chloro-2-pyridinyl)-2-(2-methoxyethylamino)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-(2-methoxyethylamino)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-(2-methoxyethylamino)benzoic acid;methyl 4-(3-chloro-2-pyridinyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate is COC(=O)c1ccc(-c2ncccc2Cl)cc1NC(=O)C(F)(F)F.COCCNc1cc(-c2ncccc2Cl)ccc1C(=O)O.
What is the InChIKey of 4-(3-chloro-2-pyridinyl)-2-(2-methoxyethylamino)benzoic acid;methyl 4-(3-chloro-2-pyridinyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate?
The InChIKey is UGDWWTCPVIXQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3N2O3.C15H15ClN2O3/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;1-21-8-7-17-13-9-10(4-5-11(13)15(19)20)14-12(16)3-2-6-18-14/h2-7H,1H3,(H,21,23);2-6,9,17H,7-8H2,1H3,(H,19,20).
What are the key properties of 4-(3-chloro-2-pyridinyl)-2-(2-methoxyethylamino)benzoic acid;methyl 4-(3-chloro-2-pyridinyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate?
4-(3-chloro-2-pyridinyl)-2-(2-methoxyethylamino)benzoic acid;methyl 4-(3-chloro-2-pyridinyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate has a molecular weight of 665.45 g/mol, XLogP of 6.85, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-pyridinyl)-2-(2-methoxyethylamino)benzoic acid;methyl 4-(3-chloro-2-pyridinyl)-2-[(2,2,2-trifluoroacetyl)amino]benzoate is sourced from PubChem (CID 161083116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).