2,2,2-trifluoro-1-[2-[(4-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-1-(1-methylindol-3-yl)ethanol

C25H19F4N3O — CID 68816353

IUPAC2,2,2-trifluoro-1-[2-[(4-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-1-(1-methylindol-3-yl)ethanol
SMILESCn1cc(C(O)(c2ccc3nc(Cc4ccc(F)cc4)[nH]c3c2)C(F)(F)F)c2ccccc21
InChIInChI=1S/C25H19F4N3O/c1-32-14-19(18-4-2-3-5-22(18)32)24(33,25(27,28)29)16-8-11-20-21(13-16)31-23(30-20)12-15-6-9-17(26)10-7-15/h2-11,13-14,33H,12H2,1H3,(H,30,31)
InChIKeyUCOTUJZEEWKPTA-UHFFFAOYSA-N
MW453.44 g/mol
LogP5.58
Rot. Bonds4

About 2,2,2-trifluoro-1-[2-[(4-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-1-(1-methylindol-3-yl)ethanol

2,2,2-trifluoro-1-[2-[(4-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-1-(1-methylindol-3-yl)ethanol (PubChem CID 68816353) has the molecular formula C25H19F4N3O and a molecular weight of 453.44 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[2-[(4-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-1-(1-methylindol-3-yl)ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[2-[(4-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-1-(1-methylindol-3-yl)ethanol
PubChem CID68816353
Molecular FormulaC25H19F4N3O
Molecular Weight453.44 g/mol
Exact Mass453.15
IUPAC Name2,2,2-trifluoro-1-[2-[(4-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-1-(1-methylindol-3-yl)ethanol
SMILESCn1cc(C(O)(c2ccc3nc(Cc4ccc(F)cc4)[nH]c3c2)C(F)(F)F)c2ccccc21
InChIInChI=1S/C25H19F4N3O/c1-32-14-19(18-4-2-3-5-22(18)32)24(33,25(27,28)29)16-8-11-20-21(13-16)31-23(30-20)12-15-6-9-17(26)10-7-15/h2-11,13-14,33H,12H2,1H3,(H,30,31)
InChIKeyUCOTUJZEEWKPTA-UHFFFAOYSA-N
XLogP5.58
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.44
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[2-[(4-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-1-(1-methylindol-3-yl)ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[2-[(4-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-1-(1-methylindol-3-yl)ethanol (CID 68816353) is 2,2,2-trifluoro-1-[2-[(4-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-1-(1-methylindol-3-yl)ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[2-[(4-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-1-(1-methylindol-3-yl)ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[2-[(4-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-1-(1-methylindol-3-yl)ethanol is Cn1cc(C(O)(c2ccc3nc(Cc4ccc(F)cc4)[nH]c3c2)C(F)(F)F)c2ccccc21.
What is the InChIKey of 2,2,2-trifluoro-1-[2-[(4-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-1-(1-methylindol-3-yl)ethanol?
The InChIKey is UCOTUJZEEWKPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F4N3O/c1-32-14-19(18-4-2-3-5-22(18)32)24(33,25(27,28)29)16-8-11-20-21(13-16)31-23(30-20)12-15-6-9-17(26)10-7-15/h2-11,13-14,33H,12H2,1H3,(H,30,31).
What are the key properties of 2,2,2-trifluoro-1-[2-[(4-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-1-(1-methylindol-3-yl)ethanol?
2,2,2-trifluoro-1-[2-[(4-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-1-(1-methylindol-3-yl)ethanol has a molecular weight of 453.44 g/mol, XLogP of 5.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[2-[(4-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-1-(1-methylindol-3-yl)ethanol is sourced from PubChem (CID 68816353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).