2-[3-tert-butyl-5-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]pyrazol-1-yl]ethanol

C23H23F3N4O — CID 135981283

IUPAC2-[3-tert-butyl-5-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]pyrazol-1-yl]ethanol
SMILESCC(C)(C)c1cc(-c2nc3ccc(-c4ccccc4C(F)(F)F)cc3[nH]2)n(CCO)n1
InChIInChI=1S/C23H23F3N4O/c1-22(2,3)20-13-19(30(29-20)10-11-31)21-27-17-9-8-14(12-18(17)28-21)15-6-4-5-7-16(15)23(24,25)26/h4-9,12-13,31H,10-11H2,1-3H3,(H,27,28)
InChIKeyCSUGOUZDJSGZQH-UHFFFAOYSA-N
MW428.46 g/mol
LogP5.40
Rot. Bonds4

About 2-[3-tert-butyl-5-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]pyrazol-1-yl]ethanol

2-[3-tert-butyl-5-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]pyrazol-1-yl]ethanol (PubChem CID 135981283) has the molecular formula C23H23F3N4O and a molecular weight of 428.46 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]pyrazol-1-yl]ethanol.

Molecular Properties

Compound Name2-[3-tert-butyl-5-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]pyrazol-1-yl]ethanol
PubChem CID135981283
Molecular FormulaC23H23F3N4O
Molecular Weight428.46 g/mol
Exact Mass428.18
IUPAC Name2-[3-tert-butyl-5-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]pyrazol-1-yl]ethanol
SMILESCC(C)(C)c1cc(-c2nc3ccc(-c4ccccc4C(F)(F)F)cc3[nH]2)n(CCO)n1
InChIInChI=1S/C23H23F3N4O/c1-22(2,3)20-13-19(30(29-20)10-11-31)21-27-17-9-8-14(12-18(17)28-21)15-6-4-5-7-16(15)23(24,25)26/h4-9,12-13,31H,10-11H2,1-3H3,(H,27,28)
InChIKeyCSUGOUZDJSGZQH-UHFFFAOYSA-N
XLogP5.40
TPSA66.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.46
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]ethanol
CID 146646130
(1R)-1-[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyrimidin-2-yl]ethanol
CID 162647081
2-(4-tert-butylphenyl)-4-(4-((1,3,5-trimethyl-1H-pyrazol-4-yl)methyl)piperazin-1-yl)-1H-benzo[d]imidazole
CID 11518185
2-(4-tert-butylphenyl)-4-(4-((5-ethyl-1-methyl-1H-pyrazol-3-yl)methyl)piperazin-1-yl)-1H-benzo[d]imidazole
CID 11525358
2-(4-tert-butylphenyl)-4-(4-((3-ethyl-1-methyl-1H-pyrazol-5-yl)methyl)piperazin-1-yl)-1H-benzo[d]imidazole
CID 11619461
2-(4-tert-butylphenyl)-4-(4-((1,3-dimethyl-1H-pyrazol-5-yl)methyl)piperazin-1-yl)-1H-benzo[d]imidazole
CID 44573713
2-(4-tert-butylphenyl)-4-(4-((1,5-dimethyl-1H-pyrazol-3-yl)methyl)piperazin-1-yl)-1H-benzo[d]imidazole
CID 44573753
2-(((5-(3-(1H-benzo[d]imidazol-2-yl)-1H-indazol-5-yl)-4-methylpyridin-3-yl)methyl)amino)ethan-1-ol
CID 135433080
2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-diethylpyrazol-4-yl]acetic acid
CID 62705036
2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 122197987
2-[1-[[4-(6-tert-butyl-1H-benzimidazol-2-yl)-2-fluorophenyl]methyl]-3,5-dimethylpyrazol-4-yl]acetic acid
CID 122198041
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[3-[3-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]acetamide
CID 44530927

Frequently Asked Questions

What is the IUPAC name of 2-[3-tert-butyl-5-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]pyrazol-1-yl]ethanol?
The IUPAC name of 2-[3-tert-butyl-5-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]pyrazol-1-yl]ethanol (CID 135981283) is 2-[3-tert-butyl-5-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]pyrazol-1-yl]ethanol.
What is the SMILES notation for 2-[3-tert-butyl-5-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]pyrazol-1-yl]ethanol?
The canonical SMILES for 2-[3-tert-butyl-5-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]pyrazol-1-yl]ethanol is CC(C)(C)c1cc(-c2nc3ccc(-c4ccccc4C(F)(F)F)cc3[nH]2)n(CCO)n1.
What is the InChIKey of 2-[3-tert-butyl-5-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]pyrazol-1-yl]ethanol?
The InChIKey is CSUGOUZDJSGZQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N4O/c1-22(2,3)20-13-19(30(29-20)10-11-31)21-27-17-9-8-14(12-18(17)28-21)15-6-4-5-7-16(15)23(24,25)26/h4-9,12-13,31H,10-11H2,1-3H3,(H,27,28).
What are the key properties of 2-[3-tert-butyl-5-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]pyrazol-1-yl]ethanol?
2-[3-tert-butyl-5-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]pyrazol-1-yl]ethanol has a molecular weight of 428.46 g/mol, XLogP of 5.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-tert-butyl-5-[6-[2-(trifluoromethyl)phenyl]-1H-benzimidazol-2-yl]pyrazol-1-yl]ethanol is sourced from PubChem (CID 135981283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).