2,3-dihydro-1H-triazol-2-ium-4-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

C15H18F3N4O+ — CID 163928926

IUPAC2,3-dihydro-1H-triazol-2-ium-4-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESO=C(C1=CN[NH2+]N1)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C15H17F3N4O/c16-15(17,18)12-4-2-1-3-11(12)10-5-7-22(8-6-10)14(23)13-9-19-21-20-13/h1-4,9-10,19-21H,5-8H2/p+1
InChIKeyRGZXAUGKBZPLHW-UHFFFAOYSA-O
MW327.33 g/mol
LogP0.84
Rot. Bonds2

About 2,3-dihydro-1H-triazol-2-ium-4-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone

2,3-dihydro-1H-triazol-2-ium-4-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (PubChem CID 163928926) has the molecular formula C15H18F3N4O+ and a molecular weight of 327.33 g/mol. Its IUPAC name is 2,3-dihydro-1H-triazol-2-ium-4-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1H-triazol-2-ium-4-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
PubChem CID163928926
Molecular FormulaC15H18F3N4O+
Molecular Weight327.33 g/mol
Exact Mass327.14
IUPAC Name2,3-dihydro-1H-triazol-2-ium-4-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
SMILESO=C(C1=CN[NH2+]N1)N1CCC(c2ccccc2C(F)(F)F)CC1
InChIInChI=1S/C15H17F3N4O/c16-15(17,18)12-4-2-1-3-11(12)10-5-7-22(8-6-10)14(23)13-9-19-21-20-13/h1-4,9-10,19-21H,5-8H2/p+1
InChIKeyRGZXAUGKBZPLHW-UHFFFAOYSA-O
XLogP0.84
TPSA60.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1H-indol-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 137456369
1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]phenyl]ethanone
CID 158400377
(5-methyl-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 86268144
(7-methyl-2H-indazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 157188128
2-(2-methylphenyl)-1-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone
CID 159142820
1,4,6,7-tetrahydropyrano[4,3-c]pyrazol-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 137456363
1-[3-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]-4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl]ethanone
CID 86268340
4,5,6,7-tetrahydro-1,2-benzoxazol-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 157281554
2-fluoro-5-[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]benzenesulfonamide
CID 146089966
2-[[4-[2-(trifluoromethyl)phenyl]piperidine-1-carbonyl]amino]benzoic acid
CID 25138295
[4-(2-methoxyphenyl)piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 2728063
(1-methyl-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 157111803

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1H-triazol-2-ium-4-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1H-triazol-2-ium-4-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone (CID 163928926) is 2,3-dihydro-1H-triazol-2-ium-4-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1H-triazol-2-ium-4-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1H-triazol-2-ium-4-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is O=C(C1=CN[NH2+]N1)N1CCC(c2ccccc2C(F)(F)F)CC1.
What is the InChIKey of 2,3-dihydro-1H-triazol-2-ium-4-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
The InChIKey is RGZXAUGKBZPLHW-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H17F3N4O/c16-15(17,18)12-4-2-1-3-11(12)10-5-7-22(8-6-10)14(23)13-9-19-21-20-13/h1-4,9-10,19-21H,5-8H2/p+1.
What are the key properties of 2,3-dihydro-1H-triazol-2-ium-4-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone?
2,3-dihydro-1H-triazol-2-ium-4-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone has a molecular weight of 327.33 g/mol, XLogP of 0.84, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-triazol-2-ium-4-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone is sourced from PubChem (CID 163928926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).