N-[3-carbamoyl-1-[4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide

C43H52F3N11O7 — CID 159115245

About N-[3-carbamoyl-1-[4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide

N-[3-carbamoyl-1-[4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide (PubChem CID 159115245) has the molecular formula C43H52F3N11O7 and a molecular weight of 891.95 g/mol. Its IUPAC name is N-[3-carbamoyl-1-[4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-carbamoyl-1-[4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
• PubChem CID: 159115245
• Molecular Formula: C43H52F3N11O7
• Molecular Weight: 891.95 g/mol
• Exact Mass: 891.40
• IUPAC Name: N-[3-carbamoyl-1-[4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
• SMILES: Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCCOCCCCNCC3CCC(n4cc(NC(=O)c5coc(-c6ccnc(NCC(F)(F)F)c6)n5)c(C(N)=O)n4)CC3)cc21
• InChI: InChI=1S/C43H52F3N11O7/c1-55-34-20-26(9-12-32(34)57(42(55)62)33-13-14-36(58)53-40(33)61)6-2-4-18-63-19-5-3-16-48-22-27-7-10-29(11-8-27)56-23-30(37(54-56)38(47)59)51-39(60)31-24-64-41(52-31)28-15-17-49-35(21-28)50-25-43(44,45)46/h9,12,15,17,20-21,23-24,27,29,33,48H,2-8,10-11,13-14,16,18-19,22,25H2,1H3,(H2,47,59)(H,49,50)(H,51,60)(H,53,58,61)
• InChIKey: KEZPJKDFSSSWIJ-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 235.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.95
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-carbamoyl-1-[4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

The IUPAC name of N-[3-carbamoyl-1-[4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide (CID 159115245) is N-[3-carbamoyl-1-[4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for N-[3-carbamoyl-1-[4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for N-[3-carbamoyl-1-[4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide is Cn1c(=O)n(C2CCC(=O)NC2=O)c2ccc(CCCCOCCCCNCC3CCC(n4cc(NC(=O)c5coc(-c6ccnc(NCC(F)(F)F)c6)n5)c(C(N)=O)n4)CC3)cc21.

What is the InChIKey of N-[3-carbamoyl-1-[4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

The InChIKey is KEZPJKDFSSSWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52F3N11O7/c1-55-34-20-26(9-12-32(34)57(42(55)62)33-13-14-36(58)53-40(33)61)6-2-4-18-63-19-5-3-16-48-22-27-7-10-29(11-8-27)56-23-30(37(54-56)38(47)59)51-39(60)31-24-64-41(52-31)28-15-17-49-35(21-28)50-25-43(44,45)46/h9,12,15,17,20-21,23-24,27,29,33,48H,2-8,10-11,13-14,16,18-19,22,25H2,1H3,(H2,47,59)(H,49,50)(H,51,60)(H,53,58,61).

What are the key properties of N-[3-carbamoyl-1-[4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide?

N-[3-carbamoyl-1-[4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide has a molecular weight of 891.95 g/mol, XLogP of 5.03, 20 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-carbamoyl-1-[4-[[4-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]butoxy]butylamino]methyl]cyclohexyl]pyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 159115245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).