3-[(3-fluorophenoxy)methyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]piperidine;formic acid

C17H23FN4O3 — CID 154909978

IUPAC3-[(3-fluorophenoxy)methyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]piperidine;formic acid
SMILESFc1cccc(OCC2CCCN(CCn3cnnc3)C2)c1.O=CO
InChIInChI=1S/C16H21FN4O.CH2O2/c17-15-4-1-5-16(9-15)22-11-14-3-2-6-20(10-14)7-8-21-12-18-19-13-21;2-1-3/h1,4-5,9,12-14H,2-3,6-8,10-11H2;1H,(H,2,3)
InChIKeySRONWUPDTYPZQX-UHFFFAOYSA-N
MW350.39 g/mol
LogP1.91
Rot. Bonds6

About 3-[(3-fluorophenoxy)methyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]piperidine;formic acid

3-[(3-fluorophenoxy)methyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]piperidine;formic acid (PubChem CID 154909978) has the molecular formula C17H23FN4O3 and a molecular weight of 350.39 g/mol. Its IUPAC name is 3-[(3-fluorophenoxy)methyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]piperidine;formic acid.

Molecular Properties

Compound Name3-[(3-fluorophenoxy)methyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]piperidine;formic acid
PubChem CID154909978
Molecular FormulaC17H23FN4O3
Molecular Weight350.39 g/mol
Exact Mass350.18
IUPAC Name3-[(3-fluorophenoxy)methyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]piperidine;formic acid
SMILESFc1cccc(OCC2CCCN(CCn3cnnc3)C2)c1.O=CO
InChIInChI=1S/C16H21FN4O.CH2O2/c17-15-4-1-5-16(9-15)22-11-14-3-2-6-20(10-14)7-8-21-12-18-19-13-21;2-1-3/h1,4-5,9,12-14H,2-3,6-8,10-11H2;1H,(H,2,3)
InChIKeySRONWUPDTYPZQX-UHFFFAOYSA-N
XLogP1.91
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

formic acid;3-[(2-methylphenoxy)methyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]piperidine
CID 154908612
2-[(3R)-3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 124756360
2-[(3S)-3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 124756359
1-(cyclohexylmethoxy)-3-fluorobenzene
CID 60731171
1-[(3R)-3-[(4-fluorophenoxy)methyl]piperidin-1-yl]-3-(1,2,4-triazol-4-yl)propan-1-one
CID 96579568
[(3S)-3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-(2H-triazol-4-yl)methanone
CID 95726991
3-methoxy-4-[[1-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]methoxy]benzonitrile
CID 155915213
[3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-(3-propan-2-yl-1,2-oxazol-5-yl)methanone
CID 70756243
N-[4-(3-fluorophenyl)phenyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]piperidine-3-carboxamide
CID 72838343
1-[3-[(3-fluorophenoxy)methyl]piperidin-1-yl]-2-(2-hydroxyphenoxy)ethanone
CID 70724052
(2R)-2-[(3-fluorophenoxy)methyl]-1-methylpyrrolidine
CID 22857692
(3-fluorophenyl)-[3-(phenoxymethyl)piperidin-1-yl]methanone
CID 110638403

Frequently Asked Questions

What is the IUPAC name of 3-[(3-fluorophenoxy)methyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]piperidine;formic acid?
The IUPAC name of 3-[(3-fluorophenoxy)methyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]piperidine;formic acid (CID 154909978) is 3-[(3-fluorophenoxy)methyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]piperidine;formic acid.
What is the SMILES notation for 3-[(3-fluorophenoxy)methyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]piperidine;formic acid?
The canonical SMILES for 3-[(3-fluorophenoxy)methyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]piperidine;formic acid is Fc1cccc(OCC2CCCN(CCn3cnnc3)C2)c1.O=CO.
What is the InChIKey of 3-[(3-fluorophenoxy)methyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]piperidine;formic acid?
The InChIKey is SRONWUPDTYPZQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN4O.CH2O2/c17-15-4-1-5-16(9-15)22-11-14-3-2-6-20(10-14)7-8-21-12-18-19-13-21;2-1-3/h1,4-5,9,12-14H,2-3,6-8,10-11H2;1H,(H,2,3).
What are the key properties of 3-[(3-fluorophenoxy)methyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]piperidine;formic acid?
3-[(3-fluorophenoxy)methyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]piperidine;formic acid has a molecular weight of 350.39 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-fluorophenoxy)methyl]-1-[2-(1,2,4-triazol-4-yl)ethyl]piperidine;formic acid is sourced from PubChem (CID 154909978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).