3-[2-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine;formic acid

C21H29FN4O3 — CID 171317322

IUPAC3-[2-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine;formic acid
SMILESCc1nc(C2CCCN(C3CCOCC3)C2)n(Cc2ccc(F)cc2)n1.O=CO
InChIInChI=1S/C20H27FN4O.CH2O2/c1-15-22-20(25(23-15)13-16-4-6-18(21)7-5-16)17-3-2-10-24(14-17)19-8-11-26-12-9-19;2-1-3/h4-7,17,19H,2-3,8-14H2,1H3;1H,(H,2,3)
InChIKeyKYLGIOAVDREVBA-UHFFFAOYSA-N
MW404.49 g/mol
LogP2.83
Rot. Bonds4

About 3-[2-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine;formic acid

3-[2-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine;formic acid (PubChem CID 171317322) has the molecular formula C21H29FN4O3 and a molecular weight of 404.49 g/mol. Its IUPAC name is 3-[2-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine;formic acid.

Molecular Properties

Compound Name3-[2-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine;formic acid
PubChem CID171317322
Molecular FormulaC21H29FN4O3
Molecular Weight404.49 g/mol
Exact Mass404.22
IUPAC Name3-[2-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine;formic acid
SMILESCc1nc(C2CCCN(C3CCOCC3)C2)n(Cc2ccc(F)cc2)n1.O=CO
InChIInChI=1S/C20H27FN4O.CH2O2/c1-15-22-20(25(23-15)13-16-4-6-18(21)7-5-16)17-3-2-10-24(14-17)19-8-11-26-12-9-19;2-1-3/h4-7,17,19H,2-3,8-14H2,1H3;1H,(H,2,3)
InChIKeyKYLGIOAVDREVBA-UHFFFAOYSA-N
XLogP2.83
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.83
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-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine
CID 166598801
N-(4-fluorophenyl)-2-methyl-6-[(3S)-1-(oxan-4-yl)piperidin-3-yl]pyridin-4-amine
CID 124998034
2-[5-[1-(oxan-4-yl)piperidin-3-yl]-1-(2-phenylethyl)-1,2,4-triazol-3-yl]acetamide
CID 157014047
3-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]-1-(oxan-4-yl)piperidine
CID 53192103
2-[3-[(2-methoxyphenyl)methyl]-5-[1-(oxan-4-yl)piperidin-3-yl]-1,2,4-triazol-1-yl]ethanol
CID 164692775
3-methyl-5-[(3R)-1-(oxan-4-yl)piperidin-3-yl]-1,2,4-oxadiazole
CID 97253149
[4-(2-benzyl-5-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]-(oxolan-2-yl)methanone
CID 72848629
(3R)-3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine
CID 95889163
4-[[4-methyl-5-[(3S)-1-(oxan-4-yl)piperidin-3-yl]-1,2,4-triazol-3-yl]methyl]morpholine
CID 95868982
2-[(3-methylphenyl)methyl]-6-[1-(oxan-4-yl)piperidin-3-yl]pyridine
CID 110249875
2-[(4-fluorophenyl)methyl]-6-[1-(oxan-4-yl)piperidin-4-yl]pyridine
CID 95810440
1-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 124565090

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine;formic acid?
The IUPAC name of 3-[2-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine;formic acid (CID 171317322) is 3-[2-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine;formic acid.
What is the SMILES notation for 3-[2-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine;formic acid?
The canonical SMILES for 3-[2-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine;formic acid is Cc1nc(C2CCCN(C3CCOCC3)C2)n(Cc2ccc(F)cc2)n1.O=CO.
What is the InChIKey of 3-[2-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine;formic acid?
The InChIKey is KYLGIOAVDREVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O.CH2O2/c1-15-22-20(25(23-15)13-16-4-6-18(21)7-5-16)17-3-2-10-24(14-17)19-8-11-26-12-9-19;2-1-3/h4-7,17,19H,2-3,8-14H2,1H3;1H,(H,2,3).
What are the key properties of 3-[2-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine;formic acid?
3-[2-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine;formic acid has a molecular weight of 404.49 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine;formic acid is sourced from PubChem (CID 171317322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).