1-[3-(4-phenoxybenzoyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one

C23H24N4O3 — CID 45236495

IUPAC1-[3-(4-phenoxybenzoyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESO=C(c1ccc(Oc2ccccc2)cc1)C1CCCN(C(=O)CCn2cncn2)C1
InChIInChI=1S/C23H24N4O3/c28-22(12-14-27-17-24-16-25-27)26-13-4-5-19(15-26)23(29)18-8-10-21(11-9-18)30-20-6-2-1-3-7-20/h1-3,6-11,16-17,19H,4-5,12-15H2
InChIKeyXPHDCABCOCELDW-UHFFFAOYSA-N
MW404.47 g/mol
LogP3.58
Rot. Bonds7

About 1-[3-(4-phenoxybenzoyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one

1-[3-(4-phenoxybenzoyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 45236495) has the molecular formula C23H24N4O3 and a molecular weight of 404.47 g/mol. Its IUPAC name is 1-[3-(4-phenoxybenzoyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[3-(4-phenoxybenzoyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID45236495
Molecular FormulaC23H24N4O3
Molecular Weight404.47 g/mol
Exact Mass404.18
IUPAC Name1-[3-(4-phenoxybenzoyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESO=C(c1ccc(Oc2ccccc2)cc1)C1CCCN(C(=O)CCn2cncn2)C1
InChIInChI=1S/C23H24N4O3/c28-22(12-14-27-17-24-16-25-27)26-13-4-5-19(15-26)23(29)18-8-10-21(11-9-18)30-20-6-2-1-3-7-20/h1-3,6-11,16-17,19H,4-5,12-15H2
InChIKeyXPHDCABCOCELDW-UHFFFAOYSA-N
XLogP3.58
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-phenoxybenzoyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-[3-(4-phenoxybenzoyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one (CID 45236495) is 1-[3-(4-phenoxybenzoyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-[3-(4-phenoxybenzoyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-[3-(4-phenoxybenzoyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is O=C(c1ccc(Oc2ccccc2)cc1)C1CCCN(C(=O)CCn2cncn2)C1.
What is the InChIKey of 1-[3-(4-phenoxybenzoyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is XPHDCABCOCELDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N4O3/c28-22(12-14-27-17-24-16-25-27)26-13-4-5-19(15-26)23(29)18-8-10-21(11-9-18)30-20-6-2-1-3-7-20/h1-3,6-11,16-17,19H,4-5,12-15H2.
What are the key properties of 1-[3-(4-phenoxybenzoyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one?
1-[3-(4-phenoxybenzoyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 404.47 g/mol, XLogP of 3.58, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-phenoxybenzoyl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 45236495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).