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

C16H25F3N4O3 — CID 166598801

IUPACformic acid;3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine
SMILESCc1nc(C2CCCN(C3CCOCC3)C2)n(CC(F)(F)F)n1.O=CO
InChIInChI=1S/C15H23F3N4O.CH2O2/c1-11-19-14(22(20-11)10-15(16,17)18)12-3-2-6-21(9-12)13-4-7-23-8-5-13;2-1-3/h12-13H,2-10H2,1H3;1H,(H,2,3)
InChIKeyDJCYOBYMDHXARX-UHFFFAOYSA-N
MW378.40 g/mol
LogP2.21
Rot. Bonds3

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

formic acid;3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine (PubChem CID 166598801) has the molecular formula C16H25F3N4O3 and a molecular weight of 378.40 g/mol. Its IUPAC name is formic acid;3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine.

Molecular Properties

Compound Nameformic acid;3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine
PubChem CID166598801
Molecular FormulaC16H25F3N4O3
Molecular Weight378.40 g/mol
Exact Mass378.19
IUPAC Nameformic acid;3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine
SMILESCc1nc(C2CCCN(C3CCOCC3)C2)n(CC(F)(F)F)n1.O=CO
InChIInChI=1S/C15H23F3N4O.CH2O2/c1-11-19-14(22(20-11)10-15(16,17)18)12-3-2-6-21(9-12)13-4-7-23-8-5-13;2-1-3/h12-13H,2-10H2,1H3;1H,(H,2,3)
InChIKeyDJCYOBYMDHXARX-UHFFFAOYSA-N
XLogP2.21
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.40
LogP ≤ 52.21
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

3-[2-[(4-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine;formic acid
CID 171317322
3-methyl-5-[(3R)-1-(oxan-4-yl)piperidin-3-yl]-1,2,4-oxadiazole
CID 97253149
2-[5-[1-(oxan-4-yl)piperidin-3-yl]-1-(2-phenylethyl)-1,2,4-triazol-3-yl]acetamide
CID 157014047
2-[3-[(2-methoxyphenyl)methyl]-5-[1-(oxan-4-yl)piperidin-3-yl]-1,2,4-triazol-1-yl]ethanol
CID 164692775
(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-[(3S)-1-(oxan-4-yl)piperidin-3-yl]pyridine
CID 95841777
N-(4-fluorophenyl)-2-methyl-6-[(3S)-1-(oxan-4-yl)piperidin-3-yl]pyridin-4-amine
CID 124998034
(3S)-N-[(5-methylpyrazin-2-yl)methyl]-1-(oxan-4-yl)piperidine-3-carboxamide
CID 97193281
4-[[5-[(3S)-1-cyclopentylpiperidin-3-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine
CID 95885667
4-methyl-N-[6-methyl-2-[(3R)-1-(oxan-4-yl)piperidin-3-yl]pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 124987825
2-[(3-methylphenyl)methyl]-6-[1-(oxan-4-yl)piperidin-3-yl]pyridine
CID 110249875

Frequently Asked Questions

What is the IUPAC name of formic acid;3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine?
The IUPAC name of formic acid;3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine (CID 166598801) is formic acid;3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine.
What is the SMILES notation for formic acid;3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine?
The canonical SMILES for formic acid;3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine is Cc1nc(C2CCCN(C3CCOCC3)C2)n(CC(F)(F)F)n1.O=CO.
What is the InChIKey of formic acid;3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine?
The InChIKey is DJCYOBYMDHXARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23F3N4O.CH2O2/c1-11-19-14(22(20-11)10-15(16,17)18)12-3-2-6-21(9-12)13-4-7-23-8-5-13;2-1-3/h12-13H,2-10H2,1H3;1H,(H,2,3).
What are the key properties of formic acid;3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine?
formic acid;3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine has a molecular weight of 378.40 g/mol, XLogP of 2.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;3-[5-methyl-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1-(oxan-4-yl)piperidine is sourced from PubChem (CID 166598801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).