N-[4-amino-3-[[4-[[1-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperidin-4-yl]methyl]cyclohexyl]iminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide

C42H45F3N8O4 — CID 176591868

About N-[4-amino-3-[[4-[[1-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperidin-4-yl]methyl]cyclohexyl]iminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide

N-[4-amino-3-[[4-[[1-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperidin-4-yl]methyl]cyclohexyl]iminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 176591868) has the molecular formula C42H45F3N8O4 and a molecular weight of 782.87 g/mol. Its IUPAC name is N-[4-amino-3-[[4-[[1-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperidin-4-yl]methyl]cyclohexyl]iminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[4-amino-3-[[4-[[1-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperidin-4-yl]methyl]cyclohexyl]iminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 176591868
• Molecular Formula: C42H45F3N8O4
• Molecular Weight: 782.87 g/mol
• Exact Mass: 782.35
• IUPAC Name: N-[4-amino-3-[[4-[[1-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperidin-4-yl]methyl]cyclohexyl]iminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C#CCN3CCC(CC4CCC(/N=C/c5cc(NC(=O)c6cccc(C(F)(F)F)n6)ccc5N)CC4)CC3)c21
• InChI: InChI=1S/C42H45F3N8O4/c1-51-38-28(5-2-8-34(38)53(41(51)57)35-16-17-37(54)50-40(35)56)6-4-20-52-21-18-27(19-22-52)23-26-10-12-30(13-11-26)47-25-29-24-31(14-15-32(29)46)48-39(55)33-7-3-9-36(49-33)42(43,44)45/h2-3,5,7-9,14-15,24-27,30,35H,10-13,16-23,46H2,1H3,(H,48,55)(H,50,54,56)/b47-25+
• InChIKey: DIIXFFYRVVHVGS-OKAIWCTOSA-N
• XLogP: 5.70
• TPSA: 156.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.87
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-3-[[4-[[1-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperidin-4-yl]methyl]cyclohexyl]iminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The IUPAC name of N-[4-amino-3-[[4-[[1-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperidin-4-yl]methyl]cyclohexyl]iminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 176591868) is N-[4-amino-3-[[4-[[1-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperidin-4-yl]methyl]cyclohexyl]iminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide.

What is the SMILES notation for N-[4-amino-3-[[4-[[1-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperidin-4-yl]methyl]cyclohexyl]iminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The canonical SMILES for N-[4-amino-3-[[4-[[1-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperidin-4-yl]methyl]cyclohexyl]iminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(C#CCN3CCC(CC4CCC(/N=C/c5cc(NC(=O)c6cccc(C(F)(F)F)n6)ccc5N)CC4)CC3)c21.

What is the InChIKey of N-[4-amino-3-[[4-[[1-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperidin-4-yl]methyl]cyclohexyl]iminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The InChIKey is DIIXFFYRVVHVGS-OKAIWCTOSA-N. The full InChI is InChI=1S/C42H45F3N8O4/c1-51-38-28(5-2-8-34(38)53(41(51)57)35-16-17-37(54)50-40(35)56)6-4-20-52-21-18-27(19-22-52)23-26-10-12-30(13-11-26)47-25-29-24-31(14-15-32(29)46)48-39(55)33-7-3-9-36(49-33)42(43,44)45/h2-3,5,7-9,14-15,24-27,30,35H,10-13,16-23,46H2,1H3,(H,48,55)(H,50,54,56)/b47-25+.

What are the key properties of N-[4-amino-3-[[4-[[1-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperidin-4-yl]methyl]cyclohexyl]iminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?

N-[4-amino-3-[[4-[[1-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperidin-4-yl]methyl]cyclohexyl]iminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 782.87 g/mol, XLogP of 5.70, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-amino-3-[[4-[[1-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]prop-2-ynyl]piperidin-4-yl]methyl]cyclohexyl]iminomethyl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 176591868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).