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

C18H23FN4O2 — CID 111109335

IUPAC1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESO=C(CCCn1cncn1)N1CCC(C(O)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H23FN4O2/c19-16-5-3-14(4-6-16)18(25)15-7-10-22(11-8-15)17(24)2-1-9-23-13-20-12-21-23/h3-6,12-13,15,18,25H,1-2,7-11H2
InChIKeyQWTCLCWKNVDDKV-UHFFFAOYSA-N
MW346.41 g/mol
LogP2.17
Rot. Bonds6

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

1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (PubChem CID 111109335) has the molecular formula C18H23FN4O2 and a molecular weight of 346.41 g/mol. Its IUPAC name is 1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.

Molecular Properties

Compound Name1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
PubChem CID111109335
Molecular FormulaC18H23FN4O2
Molecular Weight346.41 g/mol
Exact Mass346.18
IUPAC Name1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
SMILESO=C(CCCn1cncn1)N1CCC(C(O)c2ccc(F)cc2)CC1
InChIInChI=1S/C18H23FN4O2/c19-16-5-3-14(4-6-16)18(25)15-7-10-22(11-8-15)17(24)2-1-9-23-13-20-12-21-23/h3-6,12-13,15,18,25H,1-2,7-11H2
InChIKeyQWTCLCWKNVDDKV-UHFFFAOYSA-N
XLogP2.17
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 110899700
1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 110887265
1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-3-pyrazol-1-ylpropan-1-one
CID 111434248
1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 111109338
1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 70734448
1-[4-[2-[3-(dimethylamino)propyl-methylamino]-1-hydroxyethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 155909575
N-ethyl-4-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-4-oxobutanamide
CID 111434257
N-ethyl-N-[(1R)-1-(4-fluorophenyl)ethyl]-4-(1,2,4-triazol-1-yl)butanamide
CID 96533403
1-(4-pyrimidin-2-yloxypiperidin-1-yl)-4-(1,2,4-triazol-1-yl)butan-1-one
CID 131897012
[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-(2-methyl-1,2,4-triazol-3-yl)methanone
CID 154763996
1-[4-[(R)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-(3-methyl-4-pyridinyl)ethanone
CID 124618206
1-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
CID 110899775

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The IUPAC name of 1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one (CID 111109335) is 1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one.
What is the SMILES notation for 1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The canonical SMILES for 1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is O=C(CCCn1cncn1)N1CCC(C(O)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
The InChIKey is QWTCLCWKNVDDKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O2/c19-16-5-3-14(4-6-16)18(25)15-7-10-22(11-8-15)17(24)2-1-9-23-13-20-12-21-23/h3-6,12-13,15,18,25H,1-2,7-11H2.
What are the key properties of 1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one?
1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one has a molecular weight of 346.41 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one is sourced from PubChem (CID 111109335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).