[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-(2-methyl-1,2,4-triazol-3-yl)methanone

C16H19FN4O2 — CID 154763996

IUPAC[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-(2-methyl-1,2,4-triazol-3-yl)methanone
SMILESCn1ncnc1C(=O)N1CCC(C(O)c2ccc(F)cc2)CC1
InChIInChI=1S/C16H19FN4O2/c1-20-15(18-10-19-20)16(23)21-8-6-12(7-9-21)14(22)11-2-4-13(17)5-3-11/h2-5,10,12,14,22H,6-9H2,1H3
InChIKeyXGFMUCMTMJOLNH-UHFFFAOYSA-N
MW318.35 g/mol
LogP1.54
Rot. Bonds3

About [4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-(2-methyl-1,2,4-triazol-3-yl)methanone

[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-(2-methyl-1,2,4-triazol-3-yl)methanone (PubChem CID 154763996) has the molecular formula C16H19FN4O2 and a molecular weight of 318.35 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-(2-methyl-1,2,4-triazol-3-yl)methanone.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-(2-methyl-1,2,4-triazol-3-yl)methanone
PubChem CID154763996
Molecular FormulaC16H19FN4O2
Molecular Weight318.35 g/mol
Exact Mass318.15
IUPAC Name[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-(2-methyl-1,2,4-triazol-3-yl)methanone
SMILESCn1ncnc1C(=O)N1CCC(C(O)c2ccc(F)cc2)CC1
InChIInChI=1S/C16H19FN4O2/c1-20-15(18-10-19-20)16(23)21-8-6-12(7-9-21)14(22)11-2-4-13(17)5-3-11/h2-5,10,12,14,22H,6-9H2,1H3
InChIKeyXGFMUCMTMJOLNH-UHFFFAOYSA-N
XLogP1.54
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.35
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-(2-methyl-3-pyridinyl)methanone
CID 111109352
[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 111109390
(2-chloro-4-pyridinyl)-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone
CID 56803648
1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-2-(1,2,4-triazol-1-yl)propan-1-one
CID 111109338
2-ethyl-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]butan-1-one
CID 111434247
[4-[(R)-(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-(2-methoxy-3-pyridinyl)methanone
CID 95617040
(5-fluoro-2-hydroxyphenyl)-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone
CID 111664774
(Z)-3-cyclopropyl-1-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]but-2-en-1-one
CID 111109413
(4,5-dimethylthiophen-2-yl)-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone
CID 111109363
(2,5-dimethylphenyl)-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone
CID 111109349
4-[(4-fluorophenyl)-hydroxymethyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 111109261
(2-ethyl-5-methylpyrazol-3-yl)-[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]methanone
CID 111109380

Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-(2-methyl-1,2,4-triazol-3-yl)methanone?
The IUPAC name of [4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-(2-methyl-1,2,4-triazol-3-yl)methanone (CID 154763996) is [4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-(2-methyl-1,2,4-triazol-3-yl)methanone.
What is the SMILES notation for [4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-(2-methyl-1,2,4-triazol-3-yl)methanone?
The canonical SMILES for [4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-(2-methyl-1,2,4-triazol-3-yl)methanone is Cn1ncnc1C(=O)N1CCC(C(O)c2ccc(F)cc2)CC1.
What is the InChIKey of [4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-(2-methyl-1,2,4-triazol-3-yl)methanone?
The InChIKey is XGFMUCMTMJOLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19FN4O2/c1-20-15(18-10-19-20)16(23)21-8-6-12(7-9-21)14(22)11-2-4-13(17)5-3-11/h2-5,10,12,14,22H,6-9H2,1H3.
What are the key properties of [4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-(2-methyl-1,2,4-triazol-3-yl)methanone?
[4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-(2-methyl-1,2,4-triazol-3-yl)methanone has a molecular weight of 318.35 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenyl)-hydroxymethyl]piperidin-1-yl]-(2-methyl-1,2,4-triazol-3-yl)methanone is sourced from PubChem (CID 154763996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).