(4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxamide

C28H23F3N4O3S — CID 98367866

About (4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxamide

(4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxamide (PubChem CID 98367866) has the molecular formula C28H23F3N4O3S and a molecular weight of 552.58 g/mol. Its IUPAC name is (4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxamide.

Molecular Properties

• Compound Name: (4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxamide
• PubChem CID: 98367866
• Molecular Formula: C28H23F3N4O3S
• Molecular Weight: 552.58 g/mol
• Exact Mass: 552.14
• IUPAC Name: (4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxamide
• SMILES: CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccco2)C(C#N)=C(SCC(=O)Nc2ccccc2C)N1
• InChI: InChI=1S/C28H23F3N4O3S/c1-16-7-3-4-10-21(16)35-23(36)15-39-27-20(14-32)25(22-11-6-12-38-22)24(17(2)33-27)26(37)34-19-9-5-8-18(13-19)28(29,30)31/h3-13,25,33H,15H2,1-2H3,(H,34,37)(H,35,36)/t25-/m1/s1
• InChIKey: OFXFRTVBQUOHTO-RUZDIDTESA-N
• XLogP: 6.31
• TPSA: 107.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.58
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxamide?

The IUPAC name of (4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxamide (CID 98367866) is (4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxamide.

What is the SMILES notation for (4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxamide?

The canonical SMILES for (4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxamide is CC1=C(C(=O)Nc2cccc(C(F)(F)F)c2)[C@@H](c2ccco2)C(C#N)=C(SCC(=O)Nc2ccccc2C)N1.

What is the InChIKey of (4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxamide?

The InChIKey is OFXFRTVBQUOHTO-RUZDIDTESA-N. The full InChI is InChI=1S/C28H23F3N4O3S/c1-16-7-3-4-10-21(16)35-23(36)15-39-27-20(14-32)25(22-11-6-12-38-22)24(17(2)33-27)26(37)34-19-9-5-8-18(13-19)28(29,30)31/h3-13,25,33H,15H2,1-2H3,(H,34,37)(H,35,36)/t25-/m1/s1.

What are the key properties of (4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxamide?

(4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxamide has a molecular weight of 552.58 g/mol, XLogP of 6.31, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-cyano-4-(furan-2-yl)-2-methyl-6-[2-(2-methylanilino)-2-oxoethyl]sulfanyl-N-[3-(trifluoromethyl)phenyl]-1,4-dihydropyridine-3-carboxamide is sourced from PubChem (CID 98367866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).