2-[[1-cyclobutyl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol

C26H27F6N3O2 — CID 177303967

IUPAC2-[[1-cyclobutyl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESCC1CC(O)(c2ccc(C(F)(F)F)cc2)CC(COc2cc(C(F)(F)F)c3c(c2)ncn3C2CCC2)N1
InChIInChI=1S/C26H27F6N3O2/c1-15-11-24(36,16-5-7-17(8-6-16)25(27,28)29)12-18(34-15)13-37-20-9-21(26(30,31)32)23-22(10-20)33-14-35(23)19-3-2-4-19/h5-10,14-15,18-19,34,36H,2-4,11-13H2,1H3
InChIKeyXBUXAYBWCJMDEQ-UHFFFAOYSA-N
MW527.51 g/mol
LogP6.21
Rot. Bonds5

About 2-[[1-cyclobutyl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol

2-[[1-cyclobutyl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol (PubChem CID 177303967) has the molecular formula C26H27F6N3O2 and a molecular weight of 527.51 g/mol. Its IUPAC name is 2-[[1-cyclobutyl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol.

Molecular Properties

Compound Name2-[[1-cyclobutyl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
PubChem CID177303967
Molecular FormulaC26H27F6N3O2
Molecular Weight527.51 g/mol
Exact Mass527.20
IUPAC Name2-[[1-cyclobutyl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol
SMILESCC1CC(O)(c2ccc(C(F)(F)F)cc2)CC(COc2cc(C(F)(F)F)c3c(c2)ncn3C2CCC2)N1
InChIInChI=1S/C26H27F6N3O2/c1-15-11-24(36,16-5-7-17(8-6-16)25(27,28)29)12-18(34-15)13-37-20-9-21(26(30,31)32)23-22(10-20)33-14-35(23)19-3-2-4-19/h5-10,14-15,18-19,34,36H,2-4,11-13H2,1H3
InChIKeyXBUXAYBWCJMDEQ-UHFFFAOYSA-N
XLogP6.21
TPSA59.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.51
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[1-cyclobutyl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol with MolForge

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Related Compounds

2-[3-Propan-2-yl-7-[[2-(trifluoromethyl)phenyl]methylamino]benzimidazol-5-yl]oxybutan-1-ol
CID 44143114
6-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propoxy]-1H-benzimidazole
CID 44433311
(6-Ethoxy-1-ethylbenzimidazol-2-yl)-diphenylmethanol
CID 118519318
US10150728, Example I-709
CID 122497839
US10150728, Example I-650
CID 122498110
2-[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazol-5-yl]oxy-N-methylacetamide
CID 126726256
N-[2-[3-ethyl-2-[hydroxy(diphenyl)methyl]benzimidazol-5-yl]oxyethyl]acetamide
CID 126726261
(5-Ethoxy-1-methylbenzimidazol-2-yl)-diphenylmethanol
CID 126726424
US10414734, Example 2-15
CID 135221544
US10414734, Example 2-9-2
CID 135221575
US10414734, Example 2-9
CID 135221577
US10414734, Example 2-13
CID 135221585

Frequently Asked Questions

What is the IUPAC name of 2-[[1-cyclobutyl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The IUPAC name of 2-[[1-cyclobutyl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol (CID 177303967) is 2-[[1-cyclobutyl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol.
What is the SMILES notation for 2-[[1-cyclobutyl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The canonical SMILES for 2-[[1-cyclobutyl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol is CC1CC(O)(c2ccc(C(F)(F)F)cc2)CC(COc2cc(C(F)(F)F)c3c(c2)ncn3C2CCC2)N1.
What is the InChIKey of 2-[[1-cyclobutyl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
The InChIKey is XBUXAYBWCJMDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F6N3O2/c1-15-11-24(36,16-5-7-17(8-6-16)25(27,28)29)12-18(34-15)13-37-20-9-21(26(30,31)32)23-22(10-20)33-14-35(23)19-3-2-4-19/h5-10,14-15,18-19,34,36H,2-4,11-13H2,1H3.
What are the key properties of 2-[[1-cyclobutyl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol?
2-[[1-cyclobutyl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol has a molecular weight of 527.51 g/mol, XLogP of 6.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-cyclobutyl-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[4-(trifluoromethyl)phenyl]piperidin-4-ol is sourced from PubChem (CID 177303967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).