1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(4-fluorophenoxy)ethanone

C18H21FN4O2 — CID 53192427

IUPAC1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(4-fluorophenoxy)ethanone
SMILESO=C(COc1ccc(F)cc1)N1CCC(c2nc(C3CC3)n[nH]2)CC1
InChIInChI=1S/C18H21FN4O2/c19-14-3-5-15(6-4-14)25-11-16(24)23-9-7-13(8-10-23)18-20-17(21-22-18)12-1-2-12/h3-6,12-13H,1-2,7-11H2,(H,20,21,22)
InChIKeyGVIPLCCJCYPMNW-UHFFFAOYSA-N
MW344.39 g/mol
LogP2.61
Rot. Bonds5

About 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(4-fluorophenoxy)ethanone

1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(4-fluorophenoxy)ethanone (PubChem CID 53192427) has the molecular formula C18H21FN4O2 and a molecular weight of 344.39 g/mol. Its IUPAC name is 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(4-fluorophenoxy)ethanone.

Molecular Properties

Compound Name1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(4-fluorophenoxy)ethanone
PubChem CID53192427
Molecular FormulaC18H21FN4O2
Molecular Weight344.39 g/mol
Exact Mass344.16
IUPAC Name1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(4-fluorophenoxy)ethanone
SMILESO=C(COc1ccc(F)cc1)N1CCC(c2nc(C3CC3)n[nH]2)CC1
InChIInChI=1S/C18H21FN4O2/c19-14-3-5-15(6-4-14)25-11-16(24)23-9-7-13(8-10-23)18-20-17(21-22-18)12-1-2-12/h3-6,12-13H,1-2,7-11H2,(H,20,21,22)
InChIKeyGVIPLCCJCYPMNW-UHFFFAOYSA-N
XLogP2.61
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(4-fluorophenoxy)ethanone?
The IUPAC name of 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(4-fluorophenoxy)ethanone (CID 53192427) is 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(4-fluorophenoxy)ethanone.
What is the SMILES notation for 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(4-fluorophenoxy)ethanone?
The canonical SMILES for 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(4-fluorophenoxy)ethanone is O=C(COc1ccc(F)cc1)N1CCC(c2nc(C3CC3)n[nH]2)CC1.
What is the InChIKey of 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(4-fluorophenoxy)ethanone?
The InChIKey is GVIPLCCJCYPMNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O2/c19-14-3-5-15(6-4-14)25-11-16(24)23-9-7-13(8-10-23)18-20-17(21-22-18)12-1-2-12/h3-6,12-13H,1-2,7-11H2,(H,20,21,22).
What are the key properties of 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(4-fluorophenoxy)ethanone?
1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(4-fluorophenoxy)ethanone has a molecular weight of 344.39 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-(4-fluorophenoxy)ethanone is sourced from PubChem (CID 53192427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).