5-cyano-2-[(4-methoxyphenyl)sulfinylmethyl]-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid

C23H19F3N2O4S — CID 70351588

IUPAC5-cyano-2-[(4-methoxyphenyl)sulfinylmethyl]-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
SMILESCOc1ccc(S(=O)CC2=C(C(=O)O)C(c3ccccc3C(F)(F)F)C(C#N)=C(C)N2)cc1
InChIInChI=1S/C23H19F3N2O4S/c1-13-17(11-27)20(16-5-3-4-6-18(16)23(24,25)26)21(22(29)30)19(28-13)12-33(31)15-9-7-14(32-2)8-10-15/h3-10,20,28H,12H2,1-2H3,(H,29,30)
InChIKeyUFFYFQSRKBXNPA-UHFFFAOYSA-N
MW476.48 g/mol
LogP4.34
Rot. Bonds6

About 5-cyano-2-[(4-methoxyphenyl)sulfinylmethyl]-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid

5-cyano-2-[(4-methoxyphenyl)sulfinylmethyl]-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 70351588) has the molecular formula C23H19F3N2O4S and a molecular weight of 476.48 g/mol. Its IUPAC name is 5-cyano-2-[(4-methoxyphenyl)sulfinylmethyl]-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-cyano-2-[(4-methoxyphenyl)sulfinylmethyl]-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
PubChem CID70351588
Molecular FormulaC23H19F3N2O4S
Molecular Weight476.48 g/mol
Exact Mass476.10
IUPAC Name5-cyano-2-[(4-methoxyphenyl)sulfinylmethyl]-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
SMILESCOc1ccc(S(=O)CC2=C(C(=O)O)C(c3ccccc3C(F)(F)F)C(C#N)=C(C)N2)cc1
InChIInChI=1S/C23H19F3N2O4S/c1-13-17(11-27)20(16-5-3-4-6-18(16)23(24,25)26)21(22(29)30)19(28-13)12-33(31)15-9-7-14(32-2)8-10-15/h3-10,20,28H,12H2,1-2H3,(H,29,30)
InChIKeyUFFYFQSRKBXNPA-UHFFFAOYSA-N
XLogP4.34
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-cyano-6-methyl-2-(pyrimidin-2-ylsulfinylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
CID 70351601
ethyl 5-cyano-2-[(3,4-dichlorophenyl)sulfinylmethyl]-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
CID 15050350
diethyl 2-(benzenesulfinylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 15050308
5-cyano-6-methyl-2-[(2-oxo-3,4-dihydroquinolin-1-yl)methyl]-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid
CID 21247206
2-bromoethyl 5-cyano-6-methyl-2-(phenylsulfanylmethyl)-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylate
CID 15050291
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 1050842
6-cyano-5-ethoxycarbonyl-2-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid;hydrochloride
CID 70070529
methyl (4R)-6-amino-5-cyano-2-ethyl-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 7310366
ethyl (4R)-6-amino-5-cyano-2-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 40538461
methyl 6-amino-5-cyano-2-(methoxymethyl)-4-[2-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 3156372
2-(acetylsulfanylmethyl)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 154243496
(4S)-2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 743171

Frequently Asked Questions

What is the IUPAC name of 5-cyano-2-[(4-methoxyphenyl)sulfinylmethyl]-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 5-cyano-2-[(4-methoxyphenyl)sulfinylmethyl]-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid (CID 70351588) is 5-cyano-2-[(4-methoxyphenyl)sulfinylmethyl]-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 5-cyano-2-[(4-methoxyphenyl)sulfinylmethyl]-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 5-cyano-2-[(4-methoxyphenyl)sulfinylmethyl]-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid is COc1ccc(S(=O)CC2=C(C(=O)O)C(c3ccccc3C(F)(F)F)C(C#N)=C(C)N2)cc1.
What is the InChIKey of 5-cyano-2-[(4-methoxyphenyl)sulfinylmethyl]-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is UFFYFQSRKBXNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O4S/c1-13-17(11-27)20(16-5-3-4-6-18(16)23(24,25)26)21(22(29)30)19(28-13)12-33(31)15-9-7-14(32-2)8-10-15/h3-10,20,28H,12H2,1-2H3,(H,29,30).
What are the key properties of 5-cyano-2-[(4-methoxyphenyl)sulfinylmethyl]-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid?
5-cyano-2-[(4-methoxyphenyl)sulfinylmethyl]-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 476.48 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-2-[(4-methoxyphenyl)sulfinylmethyl]-6-methyl-4-[2-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 70351588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).