4-(2-chlorophenyl)-5-cyano-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide

C29H23ClFN3O2S — CID 45129218

IUPAC4-(2-chlorophenyl)-5-cyano-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2C)C(c2ccccc2Cl)C(C#N)=C(SCC(=O)c2ccc(F)cc2)N1
InChIInChI=1S/C29H23ClFN3O2S/c1-17-7-3-6-10-24(17)34-28(36)26-18(2)33-29(37-16-25(35)19-11-13-20(31)14-12-19)22(15-32)27(26)21-8-4-5-9-23(21)30/h3-14,27,33H,16H2,1-2H3,(H,34,36)
InChIKeyCKOODMVSAJJNAO-UHFFFAOYSA-N
MW532.04 g/mol
LogP6.74
Rot. Bonds7

About 4-(2-chlorophenyl)-5-cyano-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide

4-(2-chlorophenyl)-5-cyano-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide (PubChem CID 45129218) has the molecular formula C29H23ClFN3O2S and a molecular weight of 532.04 g/mol. Its IUPAC name is 4-(2-chlorophenyl)-5-cyano-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

Compound Name4-(2-chlorophenyl)-5-cyano-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide
PubChem CID45129218
Molecular FormulaC29H23ClFN3O2S
Molecular Weight532.04 g/mol
Exact Mass531.12
IUPAC Name4-(2-chlorophenyl)-5-cyano-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide
SMILESCC1=C(C(=O)Nc2ccccc2C)C(c2ccccc2Cl)C(C#N)=C(SCC(=O)c2ccc(F)cc2)N1
InChIInChI=1S/C29H23ClFN3O2S/c1-17-7-3-6-10-24(17)34-28(36)26-18(2)33-29(37-16-25(35)19-11-13-20(31)14-12-19)22(15-32)27(26)21-8-4-5-9-23(21)30/h3-14,27,33H,16H2,1-2H3,(H,34,36)
InChIKeyCKOODMVSAJJNAO-UHFFFAOYSA-N
XLogP6.74
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.04
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-chlorophenyl)-5-cyano-2-methyl-N-(2-methylphenyl)-6-propylsulfanyl-1,4-dihydropyridine-3-carboxamide
CID 2841326
4-(2-chlorophenyl)-N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide
CID 23938715
5-cyano-6-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-4-(2-fluorophenyl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide
CID 4251139
5-acetyl-4-(2-chlorophenyl)-6-methyl-2-phenacylsulfanyl-1,4-dihydropyridine-3-carbonitrile
CID 2841168
2-methoxyethyl (4R)-4-(2-chlorophenyl)-5-cyano-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-1,4-dihydropyridine-3-carboxylate
CID 28698789
5-cyano-2-methyl-N-(2-methylphenyl)-6-phenacylsulfanyl-4-thiophen-2-yl-1,4-dihydropyridine-3-carboxamide
CID 2841465
6-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide
CID 4610466
5-cyano-4-(2-fluorophenyl)-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 23965280
(4R)-6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 98349543
(4S)-6-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(2-fluorophenyl)-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 98349721
4-[[2-[[(4S)-3-cyano-4-(2-methoxyphenyl)-6-methyl-5-[(2-methylphenyl)carbamoyl]-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid
CID 98168411
6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(2-chlorophenyl)-5-cyano-N-(2-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxamide
CID 23917701

Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenyl)-5-cyano-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide?
The IUPAC name of 4-(2-chlorophenyl)-5-cyano-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide (CID 45129218) is 4-(2-chlorophenyl)-5-cyano-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide.
What is the SMILES notation for 4-(2-chlorophenyl)-5-cyano-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide?
The canonical SMILES for 4-(2-chlorophenyl)-5-cyano-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide is CC1=C(C(=O)Nc2ccccc2C)C(c2ccccc2Cl)C(C#N)=C(SCC(=O)c2ccc(F)cc2)N1.
What is the InChIKey of 4-(2-chlorophenyl)-5-cyano-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide?
The InChIKey is CKOODMVSAJJNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClFN3O2S/c1-17-7-3-6-10-24(17)34-28(36)26-18(2)33-29(37-16-25(35)19-11-13-20(31)14-12-19)22(15-32)27(26)21-8-4-5-9-23(21)30/h3-14,27,33H,16H2,1-2H3,(H,34,36).
What are the key properties of 4-(2-chlorophenyl)-5-cyano-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide?
4-(2-chlorophenyl)-5-cyano-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide has a molecular weight of 532.04 g/mol, XLogP of 6.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)-5-cyano-6-[2-(4-fluorophenyl)-2-oxoethyl]sulfanyl-2-methyl-N-(2-methylphenyl)-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 45129218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).