(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

C27H21F3N4O3S — CID 1314969

About (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

(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 (PubChem CID 1314969) has the molecular formula C27H21F3N4O3S and a molecular weight of 538.55 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 1314969
• Molecular Formula: C27H21F3N4O3S
• Molecular Weight: 538.55 g/mol
• Exact Mass: 538.13
• IUPAC Name: (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
• SMILES: CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccco2)C(C#N)=C(SCC(=O)Nc2cccc(C(F)(F)F)c2)N1
• InChI: InChI=1S/C27H21F3N4O3S/c1-16-23(25(36)34-18-8-3-2-4-9-18)24(21-11-6-12-37-21)20(14-31)26(32-16)38-15-22(35)33-19-10-5-7-17(13-19)27(28,29)30/h2-13,24,32H,15H2,1H3,(H,33,35)(H,34,36)/t24-/m0/s1
• InChIKey: KBGOZIFZJZFDRB-DEOSSOPVSA-N
• XLogP: 6.00
• TPSA: 107.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.55
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC1=C(C(=O)Nc2ccccc2)[C@H](c2ccco2)C(C#N)=C(SCC(=O)Nc2cccc(C(F)(F)F)c2)N1.

What is the InChIKey of (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?

The InChIKey is KBGOZIFZJZFDRB-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H21F3N4O3S/c1-16-23(25(36)34-18-8-3-2-4-9-18)24(21-11-6-12-37-21)20(14-31)26(32-16)38-15-22(35)33-19-10-5-7-17(13-19)27(28,29)30/h2-13,24,32H,15H2,1H3,(H,33,35)(H,34,36)/t24-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 538.55 g/mol, XLogP of 6.00, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 1314969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).