ethyl 4-[5-(piperidin-1-ylmethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate

C30H35F3N4O3 — CID 138657003

About ethyl 4-[5-(piperidin-1-ylmethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate

ethyl 4-[5-(piperidin-1-ylmethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate (PubChem CID 138657003) has the molecular formula C30H35F3N4O3 and a molecular weight of 556.63 g/mol. Its IUPAC name is ethyl 4-[5-(piperidin-1-ylmethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[5-(piperidin-1-ylmethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate
• PubChem CID: 138657003
• Molecular Formula: C30H35F3N4O3
• Molecular Weight: 556.63 g/mol
• Exact Mass: 556.27
• IUPAC Name: ethyl 4-[5-(piperidin-1-ylmethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate
• SMILES: CCOC(=O)C1CCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(CN4CCCCC4)ccc32)CC1
• InChI: InChI=1S/C30H35F3N4O3/c1-2-40-28(39)21-10-12-24(13-11-21)37-26-14-9-20(19-36-15-4-3-5-16-36)17-25(26)34-29(37)35-27(38)22-7-6-8-23(18-22)30(31,32)33/h6-9,14,17-18,21,24H,2-5,10-13,15-16,19H2,1H3,(H,34,35,38)
• InChIKey: SHJPMLPUGYTTIY-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.63
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(piperidin-1-ylmethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate?

The IUPAC name of ethyl 4-[5-(piperidin-1-ylmethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate (CID 138657003) is ethyl 4-[5-(piperidin-1-ylmethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate.

What is the SMILES notation for ethyl 4-[5-(piperidin-1-ylmethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate?

The canonical SMILES for ethyl 4-[5-(piperidin-1-ylmethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(CN4CCCCC4)ccc32)CC1.

What is the InChIKey of ethyl 4-[5-(piperidin-1-ylmethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate?

The InChIKey is SHJPMLPUGYTTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N4O3/c1-2-40-28(39)21-10-12-24(13-11-21)37-26-14-9-20(19-36-15-4-3-5-16-36)17-25(26)34-29(37)35-27(38)22-7-6-8-23(18-22)30(31,32)33/h6-9,14,17-18,21,24H,2-5,10-13,15-16,19H2,1H3,(H,34,35,38).

What are the key properties of ethyl 4-[5-(piperidin-1-ylmethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate?

ethyl 4-[5-(piperidin-1-ylmethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate has a molecular weight of 556.63 g/mol, XLogP of 6.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[5-(piperidin-1-ylmethyl)-2-[[3-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 138657003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).