[2-(1-hydroxyethyl)piperidin-1-yl]-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanone

C28H26F3N3O2 — CID 44523874

IUPAC[2-(1-hydroxyethyl)piperidin-1-yl]-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanone
SMILESCC(O)C1CCCCN1C(=O)c1cccc(-c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)c1
InChIInChI=1S/C28H26F3N3O2/c1-17(35)25-7-2-3-14-34(25)27(36)21-6-4-5-20(15-21)18-8-10-19(11-9-18)26-32-23-13-12-22(28(29,30)31)16-24(23)33-26/h4-6,8-13,15-17,25,35H,2-3,7,14H2,1H3,(H,32,33)
InChIKeyPOOCNGLPOYEQQS-UHFFFAOYSA-N
MW493.53 g/mol
LogP6.29
Rot. Bonds4

About [2-(1-hydroxyethyl)piperidin-1-yl]-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanone

[2-(1-hydroxyethyl)piperidin-1-yl]-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanone (PubChem CID 44523874) has the molecular formula C28H26F3N3O2 and a molecular weight of 493.53 g/mol. Its IUPAC name is [2-(1-hydroxyethyl)piperidin-1-yl]-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanone.

Molecular Properties

Compound Name[2-(1-hydroxyethyl)piperidin-1-yl]-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanone
PubChem CID44523874
Molecular FormulaC28H26F3N3O2
Molecular Weight493.53 g/mol
Exact Mass493.20
IUPAC Name[2-(1-hydroxyethyl)piperidin-1-yl]-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanone
SMILESCC(O)C1CCCCN1C(=O)c1cccc(-c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)c1
InChIInChI=1S/C28H26F3N3O2/c1-17(35)25-7-2-3-14-34(25)27(36)21-6-4-5-20(15-21)18-8-10-19(11-9-18)26-32-23-13-12-22(28(29,30)31)16-24(23)33-26/h4-6,8-13,15-17,25,35H,2-3,7,14H2,1H3,(H,32,33)
InChIKeyPOOCNGLPOYEQQS-UHFFFAOYSA-N
XLogP6.29
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.53
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-(1-hydroxyethyl)piperidin-1-yl]-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanone?
The IUPAC name of [2-(1-hydroxyethyl)piperidin-1-yl]-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanone (CID 44523874) is [2-(1-hydroxyethyl)piperidin-1-yl]-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanone.
What is the SMILES notation for [2-(1-hydroxyethyl)piperidin-1-yl]-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanone?
The canonical SMILES for [2-(1-hydroxyethyl)piperidin-1-yl]-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanone is CC(O)C1CCCCN1C(=O)c1cccc(-c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cc2)c1.
What is the InChIKey of [2-(1-hydroxyethyl)piperidin-1-yl]-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanone?
The InChIKey is POOCNGLPOYEQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N3O2/c1-17(35)25-7-2-3-14-34(25)27(36)21-6-4-5-20(15-21)18-8-10-19(11-9-18)26-32-23-13-12-22(28(29,30)31)16-24(23)33-26/h4-6,8-13,15-17,25,35H,2-3,7,14H2,1H3,(H,32,33).
What are the key properties of [2-(1-hydroxyethyl)piperidin-1-yl]-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanone?
[2-(1-hydroxyethyl)piperidin-1-yl]-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanone has a molecular weight of 493.53 g/mol, XLogP of 6.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-hydroxyethyl)piperidin-1-yl]-[3-[4-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]phenyl]phenyl]methanone is sourced from PubChem (CID 44523874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).