N-[1-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxymethyl]cyclohexyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide

C37H33F4N5O7 — CID 138620591

About N-[1-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxymethyl]cyclohexyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide

N-[1-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxymethyl]cyclohexyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 138620591) has the molecular formula C37H33F4N5O7 and a molecular weight of 735.69 g/mol. Its IUPAC name is N-[1-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxymethyl]cyclohexyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[1-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxymethyl]cyclohexyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 138620591
• Molecular Formula: C37H33F4N5O7
• Molecular Weight: 735.69 g/mol
• Exact Mass: 735.23
• IUPAC Name: N-[1-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxymethyl]cyclohexyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
• SMILES: O=C1CCC(N2C(=O)c3ccc(OCCOCC4CCC(n5c(NC(=O)c6cccc(C(F)(F)F)c6)nc6cc(F)ccc65)CC4)cc3C2=O)C(=O)N1
• InChI: InChI=1S/C37H33F4N5O7/c38-23-6-11-29-28(17-23)42-36(44-32(48)21-2-1-3-22(16-21)37(39,40)41)45(29)24-7-4-20(5-8-24)19-52-14-15-53-25-9-10-26-27(18-25)35(51)46(34(26)50)30-12-13-31(47)43-33(30)49/h1-3,6,9-11,16-18,20,24,30H,4-5,7-8,12-15,19H2,(H,42,44,48)(H,43,47,49)
• InChIKey: MLYPQNUWUJYSIN-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 148.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.69
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[1-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxymethyl]cyclohexyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[1-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxymethyl]cyclohexyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 138620591) is N-[1-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxymethyl]cyclohexyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[1-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxymethyl]cyclohexyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[1-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxymethyl]cyclohexyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide is O=C1CCC(N2C(=O)c3ccc(OCCOCC4CCC(n5c(NC(=O)c6cccc(C(F)(F)F)c6)nc6cc(F)ccc65)CC4)cc3C2=O)C(=O)N1.

What is the InChIKey of N-[1-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxymethyl]cyclohexyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide?

The InChIKey is MLYPQNUWUJYSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H33F4N5O7/c38-23-6-11-29-28(17-23)42-36(44-32(48)21-2-1-3-22(16-21)37(39,40)41)45(29)24-7-4-20(5-8-24)19-52-14-15-53-25-9-10-26-27(18-25)35(51)46(34(26)50)30-12-13-31(47)43-33(30)49/h1-3,6,9-11,16-18,20,24,30H,4-5,7-8,12-15,19H2,(H,42,44,48)(H,43,47,49).

What are the key properties of N-[1-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxymethyl]cyclohexyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide?

N-[1-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxymethyl]cyclohexyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 735.69 g/mol, XLogP of 5.67, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxymethyl]cyclohexyl]-5-fluorobenzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 138620591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).