2-[[(4R)-5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

C24H19ClF3N3O2S — CID 51500469

IUPAC2-[[(4R)-5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCC(=O)C1=C(C)NC(SCC(=O)Nc2cccc(C(F)(F)F)c2)=C(C#N)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C24H19ClF3N3O2S/c1-13-21(14(2)32)22(15-6-8-17(25)9-7-15)19(11-29)23(30-13)34-12-20(33)31-18-5-3-4-16(10-18)24(26,27)28/h3-10,22,30H,12H2,1-2H3,(H,31,33)/t22-/m0/s1
InChIKeyHQEMVYVYLGSHFG-QFIPXVFZSA-N
MW505.95 g/mol
LogP6.02
Rot. Bonds6

About 2-[[(4R)-5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[[(4R)-5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 51500469) has the molecular formula C24H19ClF3N3O2S and a molecular weight of 505.95 g/mol. Its IUPAC name is 2-[[(4R)-5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[(4R)-5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID51500469
Molecular FormulaC24H19ClF3N3O2S
Molecular Weight505.95 g/mol
Exact Mass505.08
IUPAC Name2-[[(4R)-5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCC(=O)C1=C(C)NC(SCC(=O)Nc2cccc(C(F)(F)F)c2)=C(C#N)[C@@H]1c1ccc(Cl)cc1
InChIInChI=1S/C24H19ClF3N3O2S/c1-13-21(14(2)32)22(15-6-8-17(25)9-7-15)19(11-29)23(30-13)34-12-20(33)31-18-5-3-4-16(10-18)24(26,27)28/h3-10,22,30H,12H2,1-2H3,(H,31,33)/t22-/m0/s1
InChIKeyHQEMVYVYLGSHFG-QFIPXVFZSA-N
XLogP6.02
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.95
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[(4R)-5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide with MolForge

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Related Compounds

4-[[2-[[(4R)-5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoic acid
CID 1046456
ethyl 4-[[2-[[(4R)-5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]acetyl]amino]benzoate
CID 28868801
2-[[(4R)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 126325247
(4S)-5-cyano-4-(furan-2-yl)-2-methyl-6-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-N-phenyl-1,4-dihydropyridine-3-carboxamide
CID 1314969
(4R)-5-acetyl-4-(4-chlorophenyl)-2-ethylsulfanyl-6-methyl-1,4-dihydropyridine-3-carbonitrile
CID 717116
(4R)-5-cyano-4-(furan-2-yl)-2-methyl-N-(3-methylphenyl)-6-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1,4-dihydropyridine-3-carboxamide
CID 98367849
prop-2-enyl (4S)-6-(2-anilino-2-oxoethyl)sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 28869292
2-[[(4R)-5-acetyl-3-cyano-4-(4-hydroxyphenyl)-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 1380386
6-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(furan-2-yl)-2-methyl-N-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxamide
CID 3571308
benzyl 4-(4-chlorophenyl)-5-cyano-6-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 4210865
benzyl (4R)-6-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-(4-chlorophenyl)-5-cyano-2-methyl-1,4-dihydropyridine-3-carboxylate
CID 98220730
N-(4-chlorophenyl)-5-cyano-2-methyl-6-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-4-thiophen-3-yl-1,4-dihydropyridine-3-carboxamide
CID 59319574

Frequently Asked Questions

What is the IUPAC name of 2-[[(4R)-5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[(4R)-5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 51500469) is 2-[[(4R)-5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[(4R)-5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[(4R)-5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is CC(=O)C1=C(C)NC(SCC(=O)Nc2cccc(C(F)(F)F)c2)=C(C#N)[C@@H]1c1ccc(Cl)cc1.
What is the InChIKey of 2-[[(4R)-5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is HQEMVYVYLGSHFG-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H19ClF3N3O2S/c1-13-21(14(2)32)22(15-6-8-17(25)9-7-15)19(11-29)23(30-13)34-12-20(33)31-18-5-3-4-16(10-18)24(26,27)28/h3-10,22,30H,12H2,1-2H3,(H,31,33)/t22-/m0/s1.
What are the key properties of 2-[[(4R)-5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[[(4R)-5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 505.95 g/mol, XLogP of 6.02, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4R)-5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 51500469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).