1-[(2R)-2-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone

C21H21FN4O2 — CID 68686301

IUPAC1-[(2R)-2-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2cccc(F)c2)n[nH]1
InChIInChI=1S/C21H21FN4O2/c22-16-8-6-7-15(13-16)20-23-21(25-24-20)18-11-4-5-12-26(18)19(27)14-28-17-9-2-1-3-10-17/h1-3,6-10,13,18H,4-5,11-12,14H2,(H,23,24,25)/t18-/m1/s1
InChIKeyDDEPBISFIIIVNC-GOSISDBHSA-N
MW380.42 g/mol
LogP3.74
Rot. Bonds5

About 1-[(2R)-2-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone

1-[(2R)-2-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone (PubChem CID 68686301) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 1-[(2R)-2-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[(2R)-2-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
PubChem CID68686301
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name1-[(2R)-2-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone
SMILESO=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2cccc(F)c2)n[nH]1
InChIInChI=1S/C21H21FN4O2/c22-16-8-6-7-15(13-16)20-23-21(25-24-20)18-11-4-5-12-26(18)19(27)14-28-17-9-2-1-3-10-17/h1-3,6-10,13,18H,4-5,11-12,14H2,(H,23,24,25)/t18-/m1/s1
InChIKeyDDEPBISFIIIVNC-GOSISDBHSA-N
XLogP3.74
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[(2R)-2-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone (CID 68686301) is 1-[(2R)-2-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[(2R)-2-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[(2R)-2-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone is O=C(COc1ccccc1)N1CCCC[C@@H]1c1nc(-c2cccc(F)c2)n[nH]1.
What is the InChIKey of 1-[(2R)-2-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone?
The InChIKey is DDEPBISFIIIVNC-GOSISDBHSA-N. The full InChI is InChI=1S/C21H21FN4O2/c22-16-8-6-7-15(13-16)20-23-21(25-24-20)18-11-4-5-12-26(18)19(27)14-28-17-9-2-1-3-10-17/h1-3,6-10,13,18H,4-5,11-12,14H2,(H,23,24,25)/t18-/m1/s1.
What are the key properties of 1-[(2R)-2-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone?
1-[(2R)-2-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone has a molecular weight of 380.42 g/mol, XLogP of 3.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-[3-(3-fluorophenyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 68686301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).