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

C27H27N3O2 — CID 44523853

IUPAC[3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-[2-(1-hydroxyethyl)piperidin-1-yl]methanone
SMILESCC(O)C1CCCCN1C(=O)c1cccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)c1
InChIInChI=1S/C27H27N3O2/c1-18(31)25-14-4-5-15-30(25)27(32)22-11-7-9-20(17-22)19-8-6-10-21(16-19)26-28-23-12-2-3-13-24(23)29-26/h2-3,6-13,16-18,25,31H,4-5,14-15H2,1H3,(H,28,29)
InChIKeyAOGCAGPRZDSHRL-UHFFFAOYSA-N
MW425.53 g/mol
LogP5.27
Rot. Bonds4

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

[3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-[2-(1-hydroxyethyl)piperidin-1-yl]methanone (PubChem CID 44523853) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is [3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-[2-(1-hydroxyethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-[2-(1-hydroxyethyl)piperidin-1-yl]methanone
PubChem CID44523853
Molecular FormulaC27H27N3O2
Molecular Weight425.53 g/mol
Exact Mass425.21
IUPAC Name[3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-[2-(1-hydroxyethyl)piperidin-1-yl]methanone
SMILESCC(O)C1CCCCN1C(=O)c1cccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)c1
InChIInChI=1S/C27H27N3O2/c1-18(31)25-14-4-5-15-30(25)27(32)22-11-7-9-20(17-22)19-8-6-10-21(16-19)26-28-23-12-2-3-13-24(23)29-26/h2-3,6-13,16-18,25,31H,4-5,14-15H2,1H3,(H,28,29)
InChIKeyAOGCAGPRZDSHRL-UHFFFAOYSA-N
XLogP5.27
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.53
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-[2-(1-hydroxyethyl)piperidin-1-yl]methanone?
The IUPAC name of [3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-[2-(1-hydroxyethyl)piperidin-1-yl]methanone (CID 44523853) is [3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-[2-(1-hydroxyethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-[2-(1-hydroxyethyl)piperidin-1-yl]methanone?
The canonical SMILES for [3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-[2-(1-hydroxyethyl)piperidin-1-yl]methanone is CC(O)C1CCCCN1C(=O)c1cccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)c1.
What is the InChIKey of [3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-[2-(1-hydroxyethyl)piperidin-1-yl]methanone?
The InChIKey is AOGCAGPRZDSHRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2/c1-18(31)25-14-4-5-15-30(25)27(32)22-11-7-9-20(17-22)19-8-6-10-21(16-19)26-28-23-12-2-3-13-24(23)29-26/h2-3,6-13,16-18,25,31H,4-5,14-15H2,1H3,(H,28,29).
What are the key properties of [3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-[2-(1-hydroxyethyl)piperidin-1-yl]methanone?
[3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-[2-(1-hydroxyethyl)piperidin-1-yl]methanone has a molecular weight of 425.53 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-[2-(1-hydroxyethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 44523853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).