[3-fluoro-4-(hydroxymethyl)phenyl]-[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone

C18H23FN4O2 — CID 129487546

IUPAC[3-fluoro-4-(hydroxymethyl)phenyl]-[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
SMILESCC(C)c1n[nH]c([C@@H]2CCCCN2C(=O)c2ccc(CO)c(F)c2)n1
InChIInChI=1S/C18H23FN4O2/c1-11(2)16-20-17(22-21-16)15-5-3-4-8-23(15)18(25)12-6-7-13(10-24)14(19)9-12/h6-7,9,11,15,24H,3-5,8,10H2,1-2H3,(H,20,21,22)/t15-/m0/s1
InChIKeyZCBWNAKISRWCNR-HNNXBMFYSA-N
MW346.41 g/mol
LogP2.93
Rot. Bonds4

About [3-fluoro-4-(hydroxymethyl)phenyl]-[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone

[3-fluoro-4-(hydroxymethyl)phenyl]-[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone (PubChem CID 129487546) has the molecular formula C18H23FN4O2 and a molecular weight of 346.41 g/mol. Its IUPAC name is [3-fluoro-4-(hydroxymethyl)phenyl]-[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-fluoro-4-(hydroxymethyl)phenyl]-[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
PubChem CID129487546
Molecular FormulaC18H23FN4O2
Molecular Weight346.41 g/mol
Exact Mass346.18
IUPAC Name[3-fluoro-4-(hydroxymethyl)phenyl]-[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
SMILESCC(C)c1n[nH]c([C@@H]2CCCCN2C(=O)c2ccc(CO)c(F)c2)n1
InChIInChI=1S/C18H23FN4O2/c1-11(2)16-20-17(22-21-16)15-5-3-4-8-23(15)18(25)12-6-7-13(10-24)14(19)9-12/h6-7,9,11,15,24H,3-5,8,10H2,1-2H3,(H,20,21,22)/t15-/m0/s1
InChIKeyZCBWNAKISRWCNR-HNNXBMFYSA-N
XLogP2.93
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [3-fluoro-4-(hydroxymethyl)phenyl]-[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-5-[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 129492381
6-methyl-5-[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 129487501
(2,6-dimethoxy-3-pyridinyl)-[2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 87052077
1-[2-[3-fluoro-4-(hydroxymethyl)phenyl]pyrrolidin-1-yl]ethanone
CID 118220649
2H-benzotriazol-5-yl-[2-(3-phenyl-1H-1,2,4-triazol-5-yl)pyrrolidin-1-yl]methanone
CID 136518832
[4-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 129397844
7-cyclopentyl-2-[(2R)-1-(3,4-difluorobenzoyl)piperidin-2-yl]-3,5,6,8-tetrahydropyrido[3,4-d]pyrimidin-4-one
CID 136764100
(3-methoxyphenyl)-[2-(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 91913590
(4-fluorophenyl)-[(2R)-2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
CID 92731701
(4-fluorophenyl)-[2-(5-propan-2-yl-1,2-oxazol-3-yl)pyrrolidin-1-yl]methanone
CID 22586683
[3-(hydroxymethyl)phenyl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 129351286
(3-methylphenyl)-[2-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 110194764

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(hydroxymethyl)phenyl]-[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The IUPAC name of [3-fluoro-4-(hydroxymethyl)phenyl]-[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone (CID 129487546) is [3-fluoro-4-(hydroxymethyl)phenyl]-[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [3-fluoro-4-(hydroxymethyl)phenyl]-[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The canonical SMILES for [3-fluoro-4-(hydroxymethyl)phenyl]-[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone is CC(C)c1n[nH]c([C@@H]2CCCCN2C(=O)c2ccc(CO)c(F)c2)n1.
What is the InChIKey of [3-fluoro-4-(hydroxymethyl)phenyl]-[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The InChIKey is ZCBWNAKISRWCNR-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23FN4O2/c1-11(2)16-20-17(22-21-16)15-5-3-4-8-23(15)18(25)12-6-7-13(10-24)14(19)9-12/h6-7,9,11,15,24H,3-5,8,10H2,1-2H3,(H,20,21,22)/t15-/m0/s1.
What are the key properties of [3-fluoro-4-(hydroxymethyl)phenyl]-[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
[3-fluoro-4-(hydroxymethyl)phenyl]-[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone has a molecular weight of 346.41 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(hydroxymethyl)phenyl]-[(2S)-2-(3-propan-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 129487546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).