N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-5-fluoro-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

C39H38F5N7O4S — CID 156533360

About N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-5-fluoro-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-5-fluoro-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 156533360) has the molecular formula C39H38F5N7O4S and a molecular weight of 795.84 g/mol. Its IUPAC name is N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-5-fluoro-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-5-fluoro-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 156533360
• Molecular Formula: C39H38F5N7O4S
• Molecular Weight: 795.84 g/mol
• Exact Mass: 795.26
• IUPAC Name: N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-5-fluoro-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2cc(F)cc(C3CCN(CC4CCC(c5nc6cc(F)c(NC(=O)c7cccc(C(F)(F)F)n7)cc6s5)CC4)CC3)c21
• InChI: InChI=1S/C39H38F5N7O4S/c1-49-34-24(15-23(40)16-30(34)51(38(49)55)29-9-10-33(52)48-36(29)54)21-11-13-50(14-12-21)19-20-5-7-22(8-6-20)37-47-28-17-25(41)27(18-31(28)56-37)46-35(53)26-3-2-4-32(45-26)39(42,43)44/h2-4,15-18,20-22,29H,5-14,19H2,1H3,(H,46,53)(H,48,52,54)
• InChIKey: SJTOTQWUHNZOIH-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 131.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	795.84
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-5-fluoro-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The IUPAC name of N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-5-fluoro-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 156533360) is N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-5-fluoro-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-5-fluoro-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The canonical SMILES for N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-5-fluoro-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cc(F)cc(C3CCN(CC4CCC(c5nc6cc(F)c(NC(=O)c7cccc(C(F)(F)F)n7)cc6s5)CC4)CC3)c21.

What is the InChIKey of N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-5-fluoro-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The InChIKey is SJTOTQWUHNZOIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38F5N7O4S/c1-49-34-24(15-23(40)16-30(34)51(38(49)55)29-9-10-33(52)48-36(29)54)21-11-13-50(14-12-21)19-20-5-7-22(8-6-20)37-47-28-17-25(41)27(18-31(28)56-37)46-35(53)26-3-2-4-32(45-26)39(42,43)44/h2-4,15-18,20-22,29H,5-14,19H2,1H3,(H,46,53)(H,48,52,54).

What are the key properties of N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-5-fluoro-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide?

N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-5-fluoro-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 795.84 g/mol, XLogP of 7.03, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[[4-[1-(2,6-dioxopiperidin-3-yl)-6-fluoro-3-methyl-2-oxobenzimidazol-4-yl]piperidin-1-yl]methyl]cyclohexyl]-5-fluoro-1,3-benzothiazol-6-yl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 156533360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).