(3-hydroxy-3-methylpiperidin-1-yl)-[4-[3-(1,2,4-triazol-4-yl)phenyl]phenyl]methanone

C21H22N4O2 — CID 122567025

IUPAC(3-hydroxy-3-methylpiperidin-1-yl)-[4-[3-(1,2,4-triazol-4-yl)phenyl]phenyl]methanone
SMILESCC1(O)CCCN(C(=O)c2ccc(-c3cccc(-n4cnnc4)c3)cc2)C1
InChIInChI=1S/C21H22N4O2/c1-21(27)10-3-11-24(13-21)20(26)17-8-6-16(7-9-17)18-4-2-5-19(12-18)25-14-22-23-15-25/h2,4-9,12,14-15,27H,3,10-11,13H2,1H3
InChIKeyFLUPAWFODKWEJZ-UHFFFAOYSA-N
MW362.43 g/mol
LogP2.92
Rot. Bonds3

About (3-hydroxy-3-methylpiperidin-1-yl)-[4-[3-(1,2,4-triazol-4-yl)phenyl]phenyl]methanone

(3-hydroxy-3-methylpiperidin-1-yl)-[4-[3-(1,2,4-triazol-4-yl)phenyl]phenyl]methanone (PubChem CID 122567025) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is (3-hydroxy-3-methylpiperidin-1-yl)-[4-[3-(1,2,4-triazol-4-yl)phenyl]phenyl]methanone.

Molecular Properties

Compound Name(3-hydroxy-3-methylpiperidin-1-yl)-[4-[3-(1,2,4-triazol-4-yl)phenyl]phenyl]methanone
PubChem CID122567025
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name(3-hydroxy-3-methylpiperidin-1-yl)-[4-[3-(1,2,4-triazol-4-yl)phenyl]phenyl]methanone
SMILESCC1(O)CCCN(C(=O)c2ccc(-c3cccc(-n4cnnc4)c3)cc2)C1
InChIInChI=1S/C21H22N4O2/c1-21(27)10-3-11-24(13-21)20(26)17-8-6-16(7-9-17)18-4-2-5-19(12-18)25-14-22-23-15-25/h2,4-9,12,14-15,27H,3,10-11,13H2,1H3
InChIKeyFLUPAWFODKWEJZ-UHFFFAOYSA-N
XLogP2.92
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-hydroxy-3-methylpiperidin-1-yl)-(4-methylphenyl)methanone
CID 115875217
(3-hydroxy-3-methylpiperidin-1-yl)-(4-sulfanylphenyl)methanone
CID 107036053
N,N-dimethyl-4-[3-(1,2,4-triazol-4-yl)phenyl]benzamide
CID 72923572
(4-tert-butylphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 115874566
(3-hydroxy-3-methylpiperidin-1-yl)-[4-(2H-tetrazol-5-yl)phenyl]methanone
CID 115874457
(3S)-3-hydroxy-1-(4-phenylbenzoyl)piperidine-3-carboxamide
CID 100651742
(3-bromophenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 115875011
(3,4-dihydroxyphenyl)-(3-hydroxy-3-methylpiperidin-1-yl)methanone
CID 103958250
(3-hydroxy-3-methylpiperidin-1-yl)-quinoxalin-6-ylmethanone
CID 115874915
(3-hydroxy-3-methylpiperidin-1-yl)-pyridin-3-ylmethanone
CID 115875110
3-[4-[(3R)-3-[(dimethylamino)methyl]-3-hydroxypiperidine-1-carbonyl]phenyl]benzonitrile
CID 126450683
5-(3-hydroxy-3-methylpiperidine-1-carbonyl)-1,3-dihydroindol-2-one
CID 103878855

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-3-methylpiperidin-1-yl)-[4-[3-(1,2,4-triazol-4-yl)phenyl]phenyl]methanone?
The IUPAC name of (3-hydroxy-3-methylpiperidin-1-yl)-[4-[3-(1,2,4-triazol-4-yl)phenyl]phenyl]methanone (CID 122567025) is (3-hydroxy-3-methylpiperidin-1-yl)-[4-[3-(1,2,4-triazol-4-yl)phenyl]phenyl]methanone.
What is the SMILES notation for (3-hydroxy-3-methylpiperidin-1-yl)-[4-[3-(1,2,4-triazol-4-yl)phenyl]phenyl]methanone?
The canonical SMILES for (3-hydroxy-3-methylpiperidin-1-yl)-[4-[3-(1,2,4-triazol-4-yl)phenyl]phenyl]methanone is CC1(O)CCCN(C(=O)c2ccc(-c3cccc(-n4cnnc4)c3)cc2)C1.
What is the InChIKey of (3-hydroxy-3-methylpiperidin-1-yl)-[4-[3-(1,2,4-triazol-4-yl)phenyl]phenyl]methanone?
The InChIKey is FLUPAWFODKWEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-21(27)10-3-11-24(13-21)20(26)17-8-6-16(7-9-17)18-4-2-5-19(12-18)25-14-22-23-15-25/h2,4-9,12,14-15,27H,3,10-11,13H2,1H3.
What are the key properties of (3-hydroxy-3-methylpiperidin-1-yl)-[4-[3-(1,2,4-triazol-4-yl)phenyl]phenyl]methanone?
(3-hydroxy-3-methylpiperidin-1-yl)-[4-[3-(1,2,4-triazol-4-yl)phenyl]phenyl]methanone has a molecular weight of 362.43 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-3-methylpiperidin-1-yl)-[4-[3-(1,2,4-triazol-4-yl)phenyl]phenyl]methanone is sourced from PubChem (CID 122567025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).