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

C22H15ClF3N3O2 — CID 59370375

IUPAC4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methylbenzamide
SMILESCOc1ccccc1N(C)C(=O)c1ccc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)c1
InChIInChI=1S/C22H15ClF3N3O2/c1-29(18-5-3-4-6-19(18)31-2)21(30)13-7-8-17(23)15(9-13)16-12-28-20(22(24,25)26)10-14(16)11-27/h3-10,12H,1-2H3
InChIKeySJJJXIBSDRCZSJ-UHFFFAOYSA-N
MW445.83 g/mol
LogP5.58
Rot. Bonds4

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

4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methylbenzamide (PubChem CID 59370375) has the molecular formula C22H15ClF3N3O2 and a molecular weight of 445.83 g/mol. Its IUPAC name is 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methylbenzamide.

Molecular Properties

Compound Name4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methylbenzamide
PubChem CID59370375
Molecular FormulaC22H15ClF3N3O2
Molecular Weight445.83 g/mol
Exact Mass445.08
IUPAC Name4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methylbenzamide
SMILESCOc1ccccc1N(C)C(=O)c1ccc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)c1
InChIInChI=1S/C22H15ClF3N3O2/c1-29(18-5-3-4-6-19(18)31-2)21(30)13-7-8-17(23)15(9-13)16-12-28-20(22(24,25)26)10-14(16)11-27/h3-10,12H,1-2H3
InChIKeySJJJXIBSDRCZSJ-UHFFFAOYSA-N
XLogP5.58
TPSA66.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.83
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methylbenzamide?
The IUPAC name of 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methylbenzamide (CID 59370375) is 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methylbenzamide.
What is the SMILES notation for 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methylbenzamide?
The canonical SMILES for 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methylbenzamide is COc1ccccc1N(C)C(=O)c1ccc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)c1.
What is the InChIKey of 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methylbenzamide?
The InChIKey is SJJJXIBSDRCZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClF3N3O2/c1-29(18-5-3-4-6-19(18)31-2)21(30)13-7-8-17(23)15(9-13)16-12-28-20(22(24,25)26)10-14(16)11-27/h3-10,12H,1-2H3.
What are the key properties of 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methylbenzamide?
4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methylbenzamide has a molecular weight of 445.83 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-methoxyphenyl)-N-methylbenzamide is sourced from PubChem (CID 59370375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).