N-[1-(4-hydroxycyclohexyl)-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

C27H31F3N4O2 — CID 10163967

IUPACN-[1-(4-hydroxycyclohexyl)-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nc2cc(CN3CCCCC3)ccc2n1C1CCC(O)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H31F3N4O2/c28-27(29,30)20-6-4-5-19(16-20)25(36)32-26-31-23-15-18(17-33-13-2-1-3-14-33)7-12-24(23)34(26)21-8-10-22(35)11-9-21/h4-7,12,15-16,21-22,35H,1-3,8-11,13-14,17H2,(H,31,32,36)
InChIKeyWCAXZEMXPMZYNI-UHFFFAOYSA-N
MW500.57 g/mol
LogP5.77
Rot. Bonds5

About N-[1-(4-hydroxycyclohexyl)-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide

N-[1-(4-hydroxycyclohexyl)-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 10163967) has the molecular formula C27H31F3N4O2 and a molecular weight of 500.57 g/mol. Its IUPAC name is N-[1-(4-hydroxycyclohexyl)-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(4-hydroxycyclohexyl)-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID10163967
Molecular FormulaC27H31F3N4O2
Molecular Weight500.57 g/mol
Exact Mass500.24
IUPAC NameN-[1-(4-hydroxycyclohexyl)-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESO=C(Nc1nc2cc(CN3CCCCC3)ccc2n1C1CCC(O)CC1)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H31F3N4O2/c28-27(29,30)20-6-4-5-19(16-20)25(36)32-26-31-23-15-18(17-33-13-2-1-3-14-33)7-12-24(23)34(26)21-8-10-22(35)11-9-21/h4-7,12,15-16,21-22,35H,1-3,8-11,13-14,17H2,(H,31,32,36)
InChIKeyWCAXZEMXPMZYNI-UHFFFAOYSA-N
XLogP5.77
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.57
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-hydroxycyclohexyl)-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(4-hydroxycyclohexyl)-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 10163967) is N-[1-(4-hydroxycyclohexyl)-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(4-hydroxycyclohexyl)-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(4-hydroxycyclohexyl)-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is O=C(Nc1nc2cc(CN3CCCCC3)ccc2n1C1CCC(O)CC1)c1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[1-(4-hydroxycyclohexyl)-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is WCAXZEMXPMZYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N4O2/c28-27(29,30)20-6-4-5-19(16-20)25(36)32-26-31-23-15-18(17-33-13-2-1-3-14-33)7-12-24(23)34(26)21-8-10-22(35)11-9-21/h4-7,12,15-16,21-22,35H,1-3,8-11,13-14,17H2,(H,31,32,36).
What are the key properties of N-[1-(4-hydroxycyclohexyl)-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[1-(4-hydroxycyclohexyl)-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 500.57 g/mol, XLogP of 5.77, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-hydroxycyclohexyl)-5-(piperidin-1-ylmethyl)benzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 10163967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).