[1-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol

C26H32F3N3O — CID 25285461

IUPAC[1-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol
SMILESCC(C)Cn1c(CN2CCC(CO)(Cc3cccc(C(F)(F)F)c3)CC2)nc2ccccc21
InChIInChI=1S/C26H32F3N3O/c1-19(2)16-32-23-9-4-3-8-22(23)30-24(32)17-31-12-10-25(18-33,11-13-31)15-20-6-5-7-21(14-20)26(27,28)29/h3-9,14,19,33H,10-13,15-18H2,1-2H3
InChIKeyANTDLYRXFAJFLK-UHFFFAOYSA-N
MW459.56 g/mol
LogP5.53
Rot. Bonds7

About [1-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol

[1-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol (PubChem CID 25285461) has the molecular formula C26H32F3N3O and a molecular weight of 459.56 g/mol. Its IUPAC name is [1-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol
PubChem CID25285461
Molecular FormulaC26H32F3N3O
Molecular Weight459.56 g/mol
Exact Mass459.25
IUPAC Name[1-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol
SMILESCC(C)Cn1c(CN2CCC(CO)(Cc3cccc(C(F)(F)F)c3)CC2)nc2ccccc21
InChIInChI=1S/C26H32F3N3O/c1-19(2)16-32-23-9-4-3-8-22(23)30-24(32)17-31-12-10-25(18-33,11-13-31)15-20-6-5-7-21(14-20)26(27,28)29/h3-9,14,19,33H,10-13,15-18H2,1-2H3
InChIKeyANTDLYRXFAJFLK-UHFFFAOYSA-N
XLogP5.53
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.56
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol?
The IUPAC name of [1-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol (CID 25285461) is [1-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol is CC(C)Cn1c(CN2CCC(CO)(Cc3cccc(C(F)(F)F)c3)CC2)nc2ccccc21.
What is the InChIKey of [1-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol?
The InChIKey is ANTDLYRXFAJFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N3O/c1-19(2)16-32-23-9-4-3-8-22(23)30-24(32)17-31-12-10-25(18-33,11-13-31)15-20-6-5-7-21(14-20)26(27,28)29/h3-9,14,19,33H,10-13,15-18H2,1-2H3.
What are the key properties of [1-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol?
[1-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol has a molecular weight of 459.56 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol is sourced from PubChem (CID 25285461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).