(4R)-5-acetyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylphenyl)-3,4-dihydropyridine-3-carbonitrile

C24H21FN2O2S — CID 7458754

IUPAC(4R)-5-acetyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylphenyl)-3,4-dihydropyridine-3-carbonitrile
SMILESCC(=O)C1=C(C)N=C(SCC(=O)c2ccc(F)cc2)C(C#N)[C@@H]1c1cccc(C)c1
InChIInChI=1S/C24H21FN2O2S/c1-14-5-4-6-18(11-14)23-20(12-26)24(27-15(2)22(23)16(3)28)30-13-21(29)17-7-9-19(25)10-8-17/h4-11,20,23H,13H2,1-3H3/t20?,23-/m0/s1
InChIKeyQAAWAXLWWSNTDN-AKRCKQFNSA-N
MW420.51 g/mol
LogP5.25
Rot. Bonds5

About (4R)-5-acetyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylphenyl)-3,4-dihydropyridine-3-carbonitrile

(4R)-5-acetyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylphenyl)-3,4-dihydropyridine-3-carbonitrile (PubChem CID 7458754) has the molecular formula C24H21FN2O2S and a molecular weight of 420.51 g/mol. Its IUPAC name is (4R)-5-acetyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylphenyl)-3,4-dihydropyridine-3-carbonitrile.

Molecular Properties

Compound Name(4R)-5-acetyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylphenyl)-3,4-dihydropyridine-3-carbonitrile
PubChem CID7458754
Molecular FormulaC24H21FN2O2S
Molecular Weight420.51 g/mol
Exact Mass420.13
IUPAC Name(4R)-5-acetyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylphenyl)-3,4-dihydropyridine-3-carbonitrile
SMILESCC(=O)C1=C(C)N=C(SCC(=O)c2ccc(F)cc2)C(C#N)[C@@H]1c1cccc(C)c1
InChIInChI=1S/C24H21FN2O2S/c1-14-5-4-6-18(11-14)23-20(12-26)24(27-15(2)22(23)16(3)28)30-13-21(29)17-7-9-19(25)10-8-17/h4-11,20,23H,13H2,1-3H3/t20?,23-/m0/s1
InChIKeyQAAWAXLWWSNTDN-AKRCKQFNSA-N
XLogP5.25
TPSA70.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-5-acetyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylphenyl)-1,4-dihydropyridine-3-carbonitrile
CID 1357924
3-cyano-6-methyl-2-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-phenyl-3,4-dihydropyridine-5-carboxamide
CID 91182231
(4R)-5-acetyl-2-(2-ethoxyethylsulfanyl)-6-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3-carbonitrile
CID 7458785
2-[[(4S)-5-acetyl-3-cyano-6-methyl-4-(3-methylthiophen-2-yl)-3,4-dihydropyridin-2-yl]sulfanyl]acetamide
CID 7458707
2-(4-fluorophenyl)sulfanyl-1-(3-methylphenyl)ethanone
CID 43802304
(4R)-5-acetyl-2-[(E)-but-2-enyl]sulfanyl-6-methyl-4-thiophen-2-yl-3,4-dihydropyridine-3-carbonitrile
CID 7458806
prop-2-enyl 2-amino-3-cyano-4-(3-fluorophenyl)-6-methyl-3,4-dihydropyridine-5-carboxylate
CID 123983825
(4S)-3-cyano-6-methyl-N,4-diphenyl-2-propylsulfanyl-3,4-dihydropyridine-5-carboxamide
CID 7070894
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
CID 2985195
N-[3-[2-(4-fluorophenyl)-2-oxoethyl]sulfanylphenyl]acetamide
CID 19299396
1-(4-fluorophenyl)-2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2043092
2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6,7-dimethylquinoline-3-carbonitrile
CID 43812425

Frequently Asked Questions

What is the IUPAC name of (4R)-5-acetyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylphenyl)-3,4-dihydropyridine-3-carbonitrile?
The IUPAC name of (4R)-5-acetyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylphenyl)-3,4-dihydropyridine-3-carbonitrile (CID 7458754) is (4R)-5-acetyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylphenyl)-3,4-dihydropyridine-3-carbonitrile.
What is the SMILES notation for (4R)-5-acetyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylphenyl)-3,4-dihydropyridine-3-carbonitrile?
The canonical SMILES for (4R)-5-acetyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylphenyl)-3,4-dihydropyridine-3-carbonitrile is CC(=O)C1=C(C)N=C(SCC(=O)c2ccc(F)cc2)C(C#N)[C@@H]1c1cccc(C)c1.
What is the InChIKey of (4R)-5-acetyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylphenyl)-3,4-dihydropyridine-3-carbonitrile?
The InChIKey is QAAWAXLWWSNTDN-AKRCKQFNSA-N. The full InChI is InChI=1S/C24H21FN2O2S/c1-14-5-4-6-18(11-14)23-20(12-26)24(27-15(2)22(23)16(3)28)30-13-21(29)17-7-9-19(25)10-8-17/h4-11,20,23H,13H2,1-3H3/t20?,23-/m0/s1.
What are the key properties of (4R)-5-acetyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylphenyl)-3,4-dihydropyridine-3-carbonitrile?
(4R)-5-acetyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylphenyl)-3,4-dihydropyridine-3-carbonitrile has a molecular weight of 420.51 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-acetyl-2-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(3-methylphenyl)-3,4-dihydropyridine-3-carbonitrile is sourced from PubChem (CID 7458754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).