1-[3-[[4-(4-fluorophenyl)triazol-1-yl]methyl]piperidin-1-yl]butan-1-one

C18H23FN4O — CID 46995578

IUPAC1-[3-[[4-(4-fluorophenyl)triazol-1-yl]methyl]piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCC(Cn2cc(-c3ccc(F)cc3)nn2)C1
InChIInChI=1S/C18H23FN4O/c1-2-4-18(24)22-10-3-5-14(11-22)12-23-13-17(20-21-23)15-6-8-16(19)9-7-15/h6-9,13-14H,2-5,10-12H2,1H3
InChIKeyDITIBQNTFPJCCN-UHFFFAOYSA-N
MW330.41 g/mol
LogP3.12
Rot. Bonds5

About 1-[3-[[4-(4-fluorophenyl)triazol-1-yl]methyl]piperidin-1-yl]butan-1-one

1-[3-[[4-(4-fluorophenyl)triazol-1-yl]methyl]piperidin-1-yl]butan-1-one (PubChem CID 46995578) has the molecular formula C18H23FN4O and a molecular weight of 330.41 g/mol. Its IUPAC name is 1-[3-[[4-(4-fluorophenyl)triazol-1-yl]methyl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[3-[[4-(4-fluorophenyl)triazol-1-yl]methyl]piperidin-1-yl]butan-1-one
PubChem CID46995578
Molecular FormulaC18H23FN4O
Molecular Weight330.41 g/mol
Exact Mass330.19
IUPAC Name1-[3-[[4-(4-fluorophenyl)triazol-1-yl]methyl]piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCCC(Cn2cc(-c3ccc(F)cc3)nn2)C1
InChIInChI=1S/C18H23FN4O/c1-2-4-18(24)22-10-3-5-14(11-22)12-23-13-17(20-21-23)15-6-8-16(19)9-7-15/h6-9,13-14H,2-5,10-12H2,1H3
InChIKeyDITIBQNTFPJCCN-UHFFFAOYSA-N
XLogP3.12
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(4-fluorophenyl)triazol-1-yl]methyl]piperidin-1-yl]butan-1-one?
The IUPAC name of 1-[3-[[4-(4-fluorophenyl)triazol-1-yl]methyl]piperidin-1-yl]butan-1-one (CID 46995578) is 1-[3-[[4-(4-fluorophenyl)triazol-1-yl]methyl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 1-[3-[[4-(4-fluorophenyl)triazol-1-yl]methyl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 1-[3-[[4-(4-fluorophenyl)triazol-1-yl]methyl]piperidin-1-yl]butan-1-one is CCCC(=O)N1CCCC(Cn2cc(-c3ccc(F)cc3)nn2)C1.
What is the InChIKey of 1-[3-[[4-(4-fluorophenyl)triazol-1-yl]methyl]piperidin-1-yl]butan-1-one?
The InChIKey is DITIBQNTFPJCCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O/c1-2-4-18(24)22-10-3-5-14(11-22)12-23-13-17(20-21-23)15-6-8-16(19)9-7-15/h6-9,13-14H,2-5,10-12H2,1H3.
What are the key properties of 1-[3-[[4-(4-fluorophenyl)triazol-1-yl]methyl]piperidin-1-yl]butan-1-one?
1-[3-[[4-(4-fluorophenyl)triazol-1-yl]methyl]piperidin-1-yl]butan-1-one has a molecular weight of 330.41 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(4-fluorophenyl)triazol-1-yl]methyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 46995578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).