3-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one

C21H21FN4O2 — CID 91890660

IUPAC3-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one
SMILESO=C(Cc1ccc(F)cc1)N1CCC(c2n[nH]c(=O)n2-c2ccccc2)CC1
InChIInChI=1S/C21H21FN4O2/c22-17-8-6-15(7-9-17)14-19(27)25-12-10-16(11-13-25)20-23-24-21(28)26(20)18-4-2-1-3-5-18/h1-9,16H,10-14H2,(H,24,28)
InChIKeyTXHXWMMSDZBTLB-UHFFFAOYSA-N
MW380.42 g/mol
LogP2.65
Rot. Bonds4

About 3-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one

3-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one (PubChem CID 91890660) has the molecular formula C21H21FN4O2 and a molecular weight of 380.42 g/mol. Its IUPAC name is 3-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one
PubChem CID91890660
Molecular FormulaC21H21FN4O2
Molecular Weight380.42 g/mol
Exact Mass380.16
IUPAC Name3-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one
SMILESO=C(Cc1ccc(F)cc1)N1CCC(c2n[nH]c(=O)n2-c2ccccc2)CC1
InChIInChI=1S/C21H21FN4O2/c22-17-8-6-15(7-9-17)14-19(27)25-12-10-16(11-13-25)20-23-24-21(28)26(20)18-4-2-1-3-5-18/h1-9,16H,10-14H2,(H,24,28)
InChIKeyTXHXWMMSDZBTLB-UHFFFAOYSA-N
XLogP2.65
TPSA70.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.42
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one (CID 91890660) is 3-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one is O=C(Cc1ccc(F)cc1)N1CCC(c2n[nH]c(=O)n2-c2ccccc2)CC1.
What is the InChIKey of 3-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one?
The InChIKey is TXHXWMMSDZBTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O2/c22-17-8-6-15(7-9-17)14-19(27)25-12-10-16(11-13-25)20-23-24-21(28)26(20)18-4-2-1-3-5-18/h1-9,16H,10-14H2,(H,24,28).
What are the key properties of 3-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one?
3-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one has a molecular weight of 380.42 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(4-fluorophenyl)acetyl]piperidin-4-yl]-4-phenyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91890660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).