2-phenoxy-1-[4-[(2R)-1-[3-(1,2,4-triazol-4-yl)benzoyl]piperidin-2-yl]piperidin-1-yl]ethanone

C27H31N5O3 — CID 124994913

IUPAC2-phenoxy-1-[4-[(2R)-1-[3-(1,2,4-triazol-4-yl)benzoyl]piperidin-2-yl]piperidin-1-yl]ethanone
SMILESO=C(COc1ccccc1)N1CCC([C@H]2CCCCN2C(=O)c2cccc(-n3cnnc3)c2)CC1
InChIInChI=1S/C27H31N5O3/c33-26(18-35-24-9-2-1-3-10-24)30-15-12-21(13-16-30)25-11-4-5-14-32(25)27(34)22-7-6-8-23(17-22)31-19-28-29-20-31/h1-3,6-10,17,19-21,25H,4-5,11-16,18H2/t25-/m1/s1
InChIKeyQIDZMWJSOHOWHN-RUZDIDTESA-N
MW473.58 g/mol
LogP3.58
Rot. Bonds6

About 2-phenoxy-1-[4-[(2R)-1-[3-(1,2,4-triazol-4-yl)benzoyl]piperidin-2-yl]piperidin-1-yl]ethanone

2-phenoxy-1-[4-[(2R)-1-[3-(1,2,4-triazol-4-yl)benzoyl]piperidin-2-yl]piperidin-1-yl]ethanone (PubChem CID 124994913) has the molecular formula C27H31N5O3 and a molecular weight of 473.58 g/mol. Its IUPAC name is 2-phenoxy-1-[4-[(2R)-1-[3-(1,2,4-triazol-4-yl)benzoyl]piperidin-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-phenoxy-1-[4-[(2R)-1-[3-(1,2,4-triazol-4-yl)benzoyl]piperidin-2-yl]piperidin-1-yl]ethanone
PubChem CID124994913
Molecular FormulaC27H31N5O3
Molecular Weight473.58 g/mol
Exact Mass473.24
IUPAC Name2-phenoxy-1-[4-[(2R)-1-[3-(1,2,4-triazol-4-yl)benzoyl]piperidin-2-yl]piperidin-1-yl]ethanone
SMILESO=C(COc1ccccc1)N1CCC([C@H]2CCCCN2C(=O)c2cccc(-n3cnnc3)c2)CC1
InChIInChI=1S/C27H31N5O3/c33-26(18-35-24-9-2-1-3-10-24)30-15-12-21(13-16-30)25-11-4-5-14-32(25)27(34)22-7-6-8-23(17-22)31-19-28-29-20-31/h1-3,6-10,17,19-21,25H,4-5,11-16,18H2/t25-/m1/s1
InChIKeyQIDZMWJSOHOWHN-RUZDIDTESA-N
XLogP3.58
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-2-(2-phenylethyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 96579588
1-[2-oxo-2-[(2S)-2-[1-(2-phenoxyacetyl)piperidin-4-yl]piperidin-1-yl]ethyl]piperidine-4-carboxamide
CID 124991852
1-(2-cyclopropylpyrrolidin-1-yl)-2-phenoxyethanone
CID 110871787
[(2R)-2-(4-methoxyphenyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 97120424
1-[2-[1-(5-methyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]piperidin-1-yl]-2-phenoxyethanone
CID 110252786
[2-(4-fluorophenyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 70775438
5,5-dimethyl-3-[3-oxo-3-[(2S)-2-[1-(2-phenoxyacetyl)piperidin-4-yl]piperidin-1-yl]propyl]imidazolidine-2,4-dione
CID 125003841
[4-(1,2-dihydroxyethyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 138377727
[2-(2-pyrazol-1-ylethyl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 70729734
1-(4-methylpiperidin-1-yl)-2-[3-(tetrazol-1-yl)phenoxy]ethanone
CID 7769219
1-[3-[(2-phenoxyacetyl)amino]benzoyl]piperidine-2-carboxylic acid
CID 119243598
1-[4-(cyclobutanecarbonyl)piperazin-1-yl]-2-[3-(tetrazol-1-yl)phenoxy]ethanone
CID 118763560

Frequently Asked Questions

What is the IUPAC name of 2-phenoxy-1-[4-[(2R)-1-[3-(1,2,4-triazol-4-yl)benzoyl]piperidin-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of 2-phenoxy-1-[4-[(2R)-1-[3-(1,2,4-triazol-4-yl)benzoyl]piperidin-2-yl]piperidin-1-yl]ethanone (CID 124994913) is 2-phenoxy-1-[4-[(2R)-1-[3-(1,2,4-triazol-4-yl)benzoyl]piperidin-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 2-phenoxy-1-[4-[(2R)-1-[3-(1,2,4-triazol-4-yl)benzoyl]piperidin-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 2-phenoxy-1-[4-[(2R)-1-[3-(1,2,4-triazol-4-yl)benzoyl]piperidin-2-yl]piperidin-1-yl]ethanone is O=C(COc1ccccc1)N1CCC([C@H]2CCCCN2C(=O)c2cccc(-n3cnnc3)c2)CC1.
What is the InChIKey of 2-phenoxy-1-[4-[(2R)-1-[3-(1,2,4-triazol-4-yl)benzoyl]piperidin-2-yl]piperidin-1-yl]ethanone?
The InChIKey is QIDZMWJSOHOWHN-RUZDIDTESA-N. The full InChI is InChI=1S/C27H31N5O3/c33-26(18-35-24-9-2-1-3-10-24)30-15-12-21(13-16-30)25-11-4-5-14-32(25)27(34)22-7-6-8-23(17-22)31-19-28-29-20-31/h1-3,6-10,17,19-21,25H,4-5,11-16,18H2/t25-/m1/s1.
What are the key properties of 2-phenoxy-1-[4-[(2R)-1-[3-(1,2,4-triazol-4-yl)benzoyl]piperidin-2-yl]piperidin-1-yl]ethanone?
2-phenoxy-1-[4-[(2R)-1-[3-(1,2,4-triazol-4-yl)benzoyl]piperidin-2-yl]piperidin-1-yl]ethanone has a molecular weight of 473.58 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenoxy-1-[4-[(2R)-1-[3-(1,2,4-triazol-4-yl)benzoyl]piperidin-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 124994913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).