methyl 6-(4-chlorophenyl)-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-1,4-dihydropyridine-3-carboxylate

C23H17ClF4N2O3 — CID 11605418

IUPACmethyl 6-(4-chlorophenyl)-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-1,4-dihydropyridine-3-carboxylate
SMILESCOCC1=C(C(=O)OC)C(c2ccc(F)cc2C(F)(F)F)C(C#N)=C(c2ccc(Cl)cc2)N1
InChIInChI=1S/C23H17ClF4N2O3/c1-32-11-18-20(22(31)33-2)19(15-8-7-14(25)9-17(15)23(26,27)28)16(10-29)21(30-18)12-3-5-13(24)6-4-12/h3-9,19,30H,11H2,1-2H3
InChIKeyHOJZUTHJWYLRJH-UHFFFAOYSA-N
MW480.85 g/mol
LogP5.19
Rot. Bonds5

About methyl 6-(4-chlorophenyl)-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-1,4-dihydropyridine-3-carboxylate

methyl 6-(4-chlorophenyl)-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 11605418) has the molecular formula C23H17ClF4N2O3 and a molecular weight of 480.85 g/mol. Its IUPAC name is methyl 6-(4-chlorophenyl)-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-chlorophenyl)-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-1,4-dihydropyridine-3-carboxylate
PubChem CID11605418
Molecular FormulaC23H17ClF4N2O3
Molecular Weight480.85 g/mol
Exact Mass480.09
IUPAC Namemethyl 6-(4-chlorophenyl)-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-1,4-dihydropyridine-3-carboxylate
SMILESCOCC1=C(C(=O)OC)C(c2ccc(F)cc2C(F)(F)F)C(C#N)=C(c2ccc(Cl)cc2)N1
InChIInChI=1S/C23H17ClF4N2O3/c1-32-11-18-20(22(31)33-2)19(15-8-7-14(25)9-17(15)23(26,27)28)16(10-29)21(30-18)12-3-5-13(24)6-4-12/h3-9,19,30H,11H2,1-2H3
InChIKeyHOJZUTHJWYLRJH-UHFFFAOYSA-N
XLogP5.19
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.85
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-chlorophenyl)-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of methyl 6-(4-chlorophenyl)-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-1,4-dihydropyridine-3-carboxylate (CID 11605418) is methyl 6-(4-chlorophenyl)-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for methyl 6-(4-chlorophenyl)-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for methyl 6-(4-chlorophenyl)-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-1,4-dihydropyridine-3-carboxylate is COCC1=C(C(=O)OC)C(c2ccc(F)cc2C(F)(F)F)C(C#N)=C(c2ccc(Cl)cc2)N1.
What is the InChIKey of methyl 6-(4-chlorophenyl)-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is HOJZUTHJWYLRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClF4N2O3/c1-32-11-18-20(22(31)33-2)19(15-8-7-14(25)9-17(15)23(26,27)28)16(10-29)21(30-18)12-3-5-13(24)6-4-12/h3-9,19,30H,11H2,1-2H3.
What are the key properties of methyl 6-(4-chlorophenyl)-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-1,4-dihydropyridine-3-carboxylate?
methyl 6-(4-chlorophenyl)-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 480.85 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-chlorophenyl)-5-cyano-4-[4-fluoro-2-(trifluoromethyl)phenyl]-2-(methoxymethyl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 11605418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).