4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxy-N-(2-methoxyphenyl)-N-methylbenzamide

C22H15ClF3N3O4 — CID 140552391

IUPAC4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxy-N-(2-methoxyphenyl)-N-methylbenzamide
SMILESCOc1ccccc1N(C)C(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)c(O)c1O
InChIInChI=1S/C22H15ClF3N3O4/c1-29(15-5-3-4-6-16(15)33-2)21(32)13-8-12(18(23)20(31)19(13)30)14-10-28-17(22(24,25)26)7-11(14)9-27/h3-8,10,30-31H,1-2H3
InChIKeyACBKVCHPSPJSJP-UHFFFAOYSA-N
MW477.83 g/mol
LogP4.99
Rot. Bonds4

About 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxy-N-(2-methoxyphenyl)-N-methylbenzamide

4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxy-N-(2-methoxyphenyl)-N-methylbenzamide (PubChem CID 140552391) has the molecular formula C22H15ClF3N3O4 and a molecular weight of 477.83 g/mol. Its IUPAC name is 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxy-N-(2-methoxyphenyl)-N-methylbenzamide.

Molecular Properties

Compound Name4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxy-N-(2-methoxyphenyl)-N-methylbenzamide
PubChem CID140552391
Molecular FormulaC22H15ClF3N3O4
Molecular Weight477.83 g/mol
Exact Mass477.07
IUPAC Name4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxy-N-(2-methoxyphenyl)-N-methylbenzamide
SMILESCOc1ccccc1N(C)C(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)c(O)c1O
InChIInChI=1S/C22H15ClF3N3O4/c1-29(15-5-3-4-6-16(15)33-2)21(32)13-8-12(18(23)20(31)19(13)30)14-10-28-17(22(24,25)26)7-11(14)9-27/h3-8,10,30-31H,1-2H3
InChIKeyACBKVCHPSPJSJP-UHFFFAOYSA-N
XLogP4.99
TPSA106.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.83
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxy-N-(2-methoxyphenyl)-N-methylbenzamide?
The IUPAC name of 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxy-N-(2-methoxyphenyl)-N-methylbenzamide (CID 140552391) is 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxy-N-(2-methoxyphenyl)-N-methylbenzamide.
What is the SMILES notation for 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxy-N-(2-methoxyphenyl)-N-methylbenzamide?
The canonical SMILES for 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxy-N-(2-methoxyphenyl)-N-methylbenzamide is COc1ccccc1N(C)C(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)c(O)c1O.
What is the InChIKey of 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxy-N-(2-methoxyphenyl)-N-methylbenzamide?
The InChIKey is ACBKVCHPSPJSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N3O4/c1-29(15-5-3-4-6-16(15)33-2)21(32)13-8-12(18(23)20(31)19(13)30)14-10-28-17(22(24,25)26)7-11(14)9-27/h3-8,10,30-31H,1-2H3.
What are the key properties of 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxy-N-(2-methoxyphenyl)-N-methylbenzamide?
4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxy-N-(2-methoxyphenyl)-N-methylbenzamide has a molecular weight of 477.83 g/mol, XLogP of 4.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2,3-dihydroxy-N-(2-methoxyphenyl)-N-methylbenzamide is sourced from PubChem (CID 140552391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).