N-[1-(4-hydroxycyclohexyl)-6-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide

C22H22F3N3O2 — CID 134132335

IUPACN-[1-(4-hydroxycyclohexyl)-6-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc2nc(NC(=O)c3cccc(C(F)(F)F)c3)n(C3CCC(O)CC3)c2c1
InChIInChI=1S/C22H22F3N3O2/c1-13-5-10-18-19(11-13)28(16-6-8-17(29)9-7-16)21(26-18)27-20(30)14-3-2-4-15(12-14)22(23,24)25/h2-5,10-12,16-17,29H,6-9H2,1H3,(H,26,27,30)
InChIKeySMLJZTPPSWWMDY-UHFFFAOYSA-N
MW417.43 g/mol
LogP5.09
Rot. Bonds3

About N-[1-(4-hydroxycyclohexyl)-6-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide

N-[1-(4-hydroxycyclohexyl)-6-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide (PubChem CID 134132335) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is N-[1-(4-hydroxycyclohexyl)-6-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[1-(4-hydroxycyclohexyl)-6-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
PubChem CID134132335
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC NameN-[1-(4-hydroxycyclohexyl)-6-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide
SMILESCc1ccc2nc(NC(=O)c3cccc(C(F)(F)F)c3)n(C3CCC(O)CC3)c2c1
InChIInChI=1S/C22H22F3N3O2/c1-13-5-10-18-19(11-13)28(16-6-8-17(29)9-7-16)21(26-18)27-20(30)14-3-2-4-15(12-14)22(23,24)25/h2-5,10-12,16-17,29H,6-9H2,1H3,(H,26,27,30)
InChIKeySMLJZTPPSWWMDY-UHFFFAOYSA-N
XLogP5.09
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.43
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-hydroxycyclohexyl)-6-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The IUPAC name of N-[1-(4-hydroxycyclohexyl)-6-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide (CID 134132335) is N-[1-(4-hydroxycyclohexyl)-6-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[1-(4-hydroxycyclohexyl)-6-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The canonical SMILES for N-[1-(4-hydroxycyclohexyl)-6-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide is Cc1ccc2nc(NC(=O)c3cccc(C(F)(F)F)c3)n(C3CCC(O)CC3)c2c1.
What is the InChIKey of N-[1-(4-hydroxycyclohexyl)-6-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
The InChIKey is SMLJZTPPSWWMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c1-13-5-10-18-19(11-13)28(16-6-8-17(29)9-7-16)21(26-18)27-20(30)14-3-2-4-15(12-14)22(23,24)25/h2-5,10-12,16-17,29H,6-9H2,1H3,(H,26,27,30).
What are the key properties of N-[1-(4-hydroxycyclohexyl)-6-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide?
N-[1-(4-hydroxycyclohexyl)-6-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 417.43 g/mol, XLogP of 5.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-hydroxycyclohexyl)-6-methylbenzimidazol-2-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 134132335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).