[4-[4-[2-(hydroxymethyl)phenyl]phenyl]triazol-1-yl]-(2-phenylpiperidin-1-yl)methanone

C27H26N4O2 — CID 53364490

IUPAC[4-[4-[2-(hydroxymethyl)phenyl]phenyl]triazol-1-yl]-(2-phenylpiperidin-1-yl)methanone
SMILESO=C(N1CCCCC1c1ccccc1)n1cc(-c2ccc(-c3ccccc3CO)cc2)nn1
InChIInChI=1S/C27H26N4O2/c32-19-23-10-4-5-11-24(23)20-13-15-21(16-14-20)25-18-31(29-28-25)27(33)30-17-7-6-12-26(30)22-8-2-1-3-9-22/h1-5,8-11,13-16,18,26,32H,6-7,12,17,19H2
InChIKeyFKTWBMCGCYIQOB-UHFFFAOYSA-N
MW438.53 g/mol
LogP5.30
Rot. Bonds4

About [4-[4-[2-(hydroxymethyl)phenyl]phenyl]triazol-1-yl]-(2-phenylpiperidin-1-yl)methanone

[4-[4-[2-(hydroxymethyl)phenyl]phenyl]triazol-1-yl]-(2-phenylpiperidin-1-yl)methanone (PubChem CID 53364490) has the molecular formula C27H26N4O2 and a molecular weight of 438.53 g/mol. Its IUPAC name is [4-[4-[2-(hydroxymethyl)phenyl]phenyl]triazol-1-yl]-(2-phenylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[4-[2-(hydroxymethyl)phenyl]phenyl]triazol-1-yl]-(2-phenylpiperidin-1-yl)methanone
PubChem CID53364490
Molecular FormulaC27H26N4O2
Molecular Weight438.53 g/mol
Exact Mass438.21
IUPAC Name[4-[4-[2-(hydroxymethyl)phenyl]phenyl]triazol-1-yl]-(2-phenylpiperidin-1-yl)methanone
SMILESO=C(N1CCCCC1c1ccccc1)n1cc(-c2ccc(-c3ccccc3CO)cc2)nn1
InChIInChI=1S/C27H26N4O2/c32-19-23-10-4-5-11-24(23)20-13-15-21(16-14-20)25-18-31(29-28-25)27(33)30-17-7-6-12-26(30)22-8-2-1-3-9-22/h1-5,8-11,13-16,18,26,32H,6-7,12,17,19H2
InChIKeyFKTWBMCGCYIQOB-UHFFFAOYSA-N
XLogP5.30
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.53
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-(hydroxymethyl)phenyl]phenyl]triazol-1-yl]-(2-phenylpiperidin-1-yl)methanone?
The IUPAC name of [4-[4-[2-(hydroxymethyl)phenyl]phenyl]triazol-1-yl]-(2-phenylpiperidin-1-yl)methanone (CID 53364490) is [4-[4-[2-(hydroxymethyl)phenyl]phenyl]triazol-1-yl]-(2-phenylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-[4-[2-(hydroxymethyl)phenyl]phenyl]triazol-1-yl]-(2-phenylpiperidin-1-yl)methanone?
The canonical SMILES for [4-[4-[2-(hydroxymethyl)phenyl]phenyl]triazol-1-yl]-(2-phenylpiperidin-1-yl)methanone is O=C(N1CCCCC1c1ccccc1)n1cc(-c2ccc(-c3ccccc3CO)cc2)nn1.
What is the InChIKey of [4-[4-[2-(hydroxymethyl)phenyl]phenyl]triazol-1-yl]-(2-phenylpiperidin-1-yl)methanone?
The InChIKey is FKTWBMCGCYIQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2/c32-19-23-10-4-5-11-24(23)20-13-15-21(16-14-20)25-18-31(29-28-25)27(33)30-17-7-6-12-26(30)22-8-2-1-3-9-22/h1-5,8-11,13-16,18,26,32H,6-7,12,17,19H2.
What are the key properties of [4-[4-[2-(hydroxymethyl)phenyl]phenyl]triazol-1-yl]-(2-phenylpiperidin-1-yl)methanone?
[4-[4-[2-(hydroxymethyl)phenyl]phenyl]triazol-1-yl]-(2-phenylpiperidin-1-yl)methanone has a molecular weight of 438.53 g/mol, XLogP of 5.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-(hydroxymethyl)phenyl]phenyl]triazol-1-yl]-(2-phenylpiperidin-1-yl)methanone is sourced from PubChem (CID 53364490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).