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

C28H22ClF3N4O3S — CID 3571308

About 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

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 (PubChem CID 3571308) has the molecular formula C28H22ClF3N4O3S and a molecular weight of 587.02 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 3571308
• Molecular Formula: C28H22ClF3N4O3S
• Molecular Weight: 587.02 g/mol
• Exact Mass: 586.11
• IUPAC Name: 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
• SMILES: CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)C(c2ccco2)C(C#N)=C(SCC(=O)Nc2cccc(Cl)c2C)N1
• InChI: InChI=1S/C28H22ClF3N4O3S/c1-15-20(29)8-4-9-21(15)36-23(37)14-40-27-19(13-33)25(22-10-5-11-39-22)24(16(2)34-27)26(38)35-18-7-3-6-17(12-18)28(30,31)32/h3-12,25,34H,14H2,1-2H3,(H,35,38)(H,36,37)
• InChIKey: BBJVZXURZWQDLZ-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 107.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.02
LogP ≤ 5	6.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)C(c2ccco2)C(C#N)=C(SCC(=O)Nc2cccc(Cl)c2C)N1.

What is the InChIKey of 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?

The InChIKey is BBJVZXURZWQDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClF3N4O3S/c1-15-20(29)8-4-9-21(15)36-23(37)14-40-27-19(13-33)25(22-10-5-11-39-22)24(16(2)34-27)26(38)35-18-7-3-6-17(12-18)28(30,31)32/h3-12,25,34H,14H2,1-2H3,(H,35,38)(H,36,37).

What are the key properties of 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?

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 has a molecular weight of 587.02 g/mol, XLogP of 6.97, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 3571308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).