2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-4-ol

C26H31F6N3O3 — CID 177303954

IUPAC2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-4-ol
SMILESCC1CC(O)(C23CC(C(F)(F)F)(C2)C3)CC(COc2cc(C(F)(F)F)c3c(c2)ncn3C2CC(C)(O)C2)N1
InChIInChI=1S/C26H31F6N3O3/c1-14-5-24(37,22-10-23(11-22,12-22)26(30,31)32)6-15(34-14)9-38-17-3-18(25(27,28)29)20-19(4-17)33-13-35(20)16-7-21(2,36)8-16/h3-4,13-16,34,36-37H,5-12H2,1-2H3
InChIKeyBCKGTFWJMDWYQA-UHFFFAOYSA-N
MW547.54 g/mol
LogP5.12
Rot. Bonds5

About 2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-4-ol

2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-4-ol (PubChem CID 177303954) has the molecular formula C26H31F6N3O3 and a molecular weight of 547.54 g/mol. Its IUPAC name is 2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-4-ol.

Molecular Properties

Compound Name2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-4-ol
PubChem CID177303954
Molecular FormulaC26H31F6N3O3
Molecular Weight547.54 g/mol
Exact Mass547.23
IUPAC Name2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-4-ol
SMILESCC1CC(O)(C23CC(C(F)(F)F)(C2)C3)CC(COc2cc(C(F)(F)F)c3c(c2)ncn3C2CC(C)(O)C2)N1
InChIInChI=1S/C26H31F6N3O3/c1-14-5-24(37,22-10-23(11-22,12-22)26(30,31)32)6-15(34-14)9-38-17-3-18(25(27,28)29)20-19(4-17)33-13-35(20)16-7-21(2,36)8-16/h3-4,13-16,34,36-37H,5-12H2,1-2H3
InChIKeyBCKGTFWJMDWYQA-UHFFFAOYSA-N
XLogP5.12
TPSA79.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.54
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-4-ol with MolForge

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Related Compounds

US10150728, Example I-709
CID 122497839
US10150728, Example I-650
CID 122498110
6-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethoxy]-1H-benzimidazole
CID 11188446
[1-Ethyl-6-[2-(methylamino)ethoxy]benzimidazol-2-yl]-diphenylmethanol
CID 118515925
2-[6-(difluoromethoxy)-1H-benzimidazol-2-yl]-1-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]propan-2-ol
CID 166627375
2-[7-(1-hydroxypropan-2-yl)benzimidazol-1-yl]-N-[3-methoxy-5-(trifluoromethyl)phenyl]acetamide
CID 11509728
2-[7-(2-hydroxyethyl)benzimidazol-1-yl]-N-[3-methoxy-5-(trifluoromethyl)phenyl]acetamide
CID 11567361
2-[7-(1-Hydroxy-1-methylethyl)-1H-benzimidazol-1-yl]-N-[3-methoxy-5-(trifluoromethyl)phenyl]acetamide
CID 11697153
1-Butyl-2-[3-[4-fluoro-3-(trifluoromethyl)phenoxy]phenyl]-6-(2-piperazin-1-ylethoxy)benzimidazole
CID 59698977
1-Butyl-6-(2-piperazin-1-ylethoxy)-2-[3-(4,4,4-trifluorobutoxy)phenyl]benzimidazole
CID 59699249
1-Butyl-6-(2-piperazin-1-ylethoxy)-2-[3-[3-(trifluoromethyl)phenoxy]phenyl]benzimidazole
CID 59699307
N-[4-fluoro-3-(oxolan-3-yl)phenyl]-1-methyl-5-[[2-[5-(trifluoromethyl)-4,5-dihydro-1H-imidazol-2-yl]-4-pyridinyl]oxy]benzimidazol-2-amine
CID 71211177

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-4-ol?
The IUPAC name of 2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-4-ol (CID 177303954) is 2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-4-ol.
What is the SMILES notation for 2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-4-ol?
The canonical SMILES for 2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-4-ol is CC1CC(O)(C23CC(C(F)(F)F)(C2)C3)CC(COc2cc(C(F)(F)F)c3c(c2)ncn3C2CC(C)(O)C2)N1.
What is the InChIKey of 2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-4-ol?
The InChIKey is BCKGTFWJMDWYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F6N3O3/c1-14-5-24(37,22-10-23(11-22,12-22)26(30,31)32)6-15(34-14)9-38-17-3-18(25(27,28)29)20-19(4-17)33-13-35(20)16-7-21(2,36)8-16/h3-4,13-16,34,36-37H,5-12H2,1-2H3.
What are the key properties of 2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-4-ol?
2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-4-ol has a molecular weight of 547.54 g/mol, XLogP of 5.12, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-hydroxy-3-methylcyclobutyl)-7-(trifluoromethyl)benzimidazol-5-yl]oxymethyl]-6-methyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]piperidin-4-ol is sourced from PubChem (CID 177303954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).