1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

C21H29FN6O — CID 24817086

IUPAC1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESO=C(CCCn1cncn1)N1CCCC(N2CCN(c3ccccc3F)CC2)C1
InChIInChI=1S/C21H29FN6O/c22-19-6-1-2-7-20(19)26-13-11-25(12-14-26)18-5-3-9-27(15-18)21(29)8-4-10-28-17-23-16-24-28/h1-2,6-7,16-18H,3-5,8-15H2
InChIKeyNSSYWWWEIDXMGH-UHFFFAOYSA-N
MW400.50 g/mol
LogP2.01
Rot. Bonds6

About 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one

1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 24817086) has the molecular formula C21H29FN6O and a molecular weight of 400.50 g/mol. Its IUPAC name is 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID24817086
Molecular FormulaC21H29FN6O
Molecular Weight400.50 g/mol
Exact Mass400.24
IUPAC Name1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESO=C(CCCn1cncn1)N1CCCC(N2CCN(c3ccccc3F)CC2)C1
InChIInChI=1S/C21H29FN6O/c22-19-6-1-2-7-20(19)26-13-11-25(12-14-26)18-5-3-9-27(15-18)21(29)8-4-10-28-17-23-16-24-28/h1-2,6-7,16-18H,3-5,8-15H2
InChIKeyNSSYWWWEIDXMGH-UHFFFAOYSA-N
XLogP2.01
TPSA57.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (CID 24817086) is 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is O=C(CCCn1cncn1)N1CCCC(N2CCN(c3ccccc3F)CC2)C1.
What is the InChIKey of 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is NSSYWWWEIDXMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29FN6O/c22-19-6-1-2-7-20(19)26-13-11-25(12-14-26)18-5-3-9-27(15-18)21(29)8-4-10-28-17-23-16-24-28/h1-2,6-7,16-18H,3-5,8-15H2.
What are the key properties of 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 400.50 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 24817086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).