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

C23H16ClF4N3O3 — CID 25158987

IUPAC4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-fluoro-6-methoxyphenyl)-2-methoxy-N-methylbenzamide
SMILESCOc1cc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)cc1C(=O)N(C)c1c(F)cccc1OC
InChIInChI=1S/C23H16ClF4N3O3/c1-31(21-17(25)5-4-6-18(21)33-2)22(32)14-8-13(16(24)9-19(14)34-3)15-11-30-20(23(26,27)28)7-12(15)10-29/h4-9,11H,1-3H3
InChIKeyLKRIWDVINFDRDG-UHFFFAOYSA-N
MW493.84 g/mol
LogP5.73
Rot. Bonds5

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

4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-fluoro-6-methoxyphenyl)-2-methoxy-N-methylbenzamide (PubChem CID 25158987) has the molecular formula C23H16ClF4N3O3 and a molecular weight of 493.84 g/mol. Its IUPAC name is 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-fluoro-6-methoxyphenyl)-2-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-fluoro-6-methoxyphenyl)-2-methoxy-N-methylbenzamide
PubChem CID25158987
Molecular FormulaC23H16ClF4N3O3
Molecular Weight493.84 g/mol
Exact Mass493.08
IUPAC Name4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-fluoro-6-methoxyphenyl)-2-methoxy-N-methylbenzamide
SMILESCOc1cc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)cc1C(=O)N(C)c1c(F)cccc1OC
InChIInChI=1S/C23H16ClF4N3O3/c1-31(21-17(25)5-4-6-18(21)33-2)22(32)14-8-13(16(24)9-19(14)34-3)15-11-30-20(23(26,27)28)7-12(15)10-29/h4-9,11H,1-3H3
InChIKeyLKRIWDVINFDRDG-UHFFFAOYSA-N
XLogP5.73
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.84
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-fluoro-6-methoxyphenyl)-2-methoxy-N-methylbenzamide?
The IUPAC name of 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-fluoro-6-methoxyphenyl)-2-methoxy-N-methylbenzamide (CID 25158987) is 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-fluoro-6-methoxyphenyl)-2-methoxy-N-methylbenzamide.
What is the SMILES notation for 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-fluoro-6-methoxyphenyl)-2-methoxy-N-methylbenzamide?
The canonical SMILES for 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-fluoro-6-methoxyphenyl)-2-methoxy-N-methylbenzamide is COc1cc(Cl)c(-c2cnc(C(F)(F)F)cc2C#N)cc1C(=O)N(C)c1c(F)cccc1OC.
What is the InChIKey of 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-fluoro-6-methoxyphenyl)-2-methoxy-N-methylbenzamide?
The InChIKey is LKRIWDVINFDRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF4N3O3/c1-31(21-17(25)5-4-6-18(21)33-2)22(32)14-8-13(16(24)9-19(14)34-3)15-11-30-20(23(26,27)28)7-12(15)10-29/h4-9,11H,1-3H3.
What are the key properties of 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-fluoro-6-methoxyphenyl)-2-methoxy-N-methylbenzamide?
4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-fluoro-6-methoxyphenyl)-2-methoxy-N-methylbenzamide has a molecular weight of 493.84 g/mol, XLogP of 5.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-N-(2-fluoro-6-methoxyphenyl)-2-methoxy-N-methylbenzamide is sourced from PubChem (CID 25158987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).