N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-5-oxopyrrolidine-3-carboxamide

C26H24F6N2O4S — CID 51033567

About N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-5-oxopyrrolidine-3-carboxamide

N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-5-oxopyrrolidine-3-carboxamide (PubChem CID 51033567) has the molecular formula C26H24F6N2O4S and a molecular weight of 574.54 g/mol. Its IUPAC name is N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-5-oxopyrrolidine-3-carboxamide
• PubChem CID: 51033567
• Molecular Formula: C26H24F6N2O4S
• Molecular Weight: 574.54 g/mol
• Exact Mass: 574.14
• IUPAC Name: N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-5-oxopyrrolidine-3-carboxamide
• SMILES: Cc1cccc(C)c1N1CC(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(C2=CCS(=O)(=O)CC2)CC1=O
• InChI: InChI=1S/C26H24F6N2O4S/c1-15-4-3-5-16(2)22(15)34-14-24(13-21(34)35,17-6-8-39(37,38)9-7-17)23(36)33-20-11-18(25(27,28)29)10-19(12-20)26(30,31)32/h3-6,10-12H,7-9,13-14H2,1-2H3,(H,33,36)
• InChIKey: GSSFYRNBNMKNFN-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 83.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.54
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-5-oxopyrrolidine-3-carboxamide?

The IUPAC name of N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-5-oxopyrrolidine-3-carboxamide (CID 51033567) is N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-5-oxopyrrolidine-3-carboxamide.

What is the SMILES notation for N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-5-oxopyrrolidine-3-carboxamide?

The canonical SMILES for N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-5-oxopyrrolidine-3-carboxamide is Cc1cccc(C)c1N1CC(C(=O)Nc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(C2=CCS(=O)(=O)CC2)CC1=O.

What is the InChIKey of N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-5-oxopyrrolidine-3-carboxamide?

The InChIKey is GSSFYRNBNMKNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F6N2O4S/c1-15-4-3-5-16(2)22(15)34-14-24(13-21(34)35,17-6-8-39(37,38)9-7-17)23(36)33-20-11-18(25(27,28)29)10-19(12-20)26(30,31)32/h3-6,10-12H,7-9,13-14H2,1-2H3,(H,33,36).

What are the key properties of N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-5-oxopyrrolidine-3-carboxamide?

N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-5-oxopyrrolidine-3-carboxamide has a molecular weight of 574.54 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3,5-bis(trifluoromethyl)phenyl]-1-(2,6-dimethylphenyl)-3-(1,1-dioxo-3,6-dihydro-2H-thiopyran-4-yl)-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 51033567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).