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

C17H19F3N4O — CID 56867810

IUPAC[1-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)C1CCCN(CCn2cncn2)C1
InChIInChI=1S/C17H19F3N4O/c18-17(19,20)15-5-3-13(4-6-15)16(25)14-2-1-7-23(10-14)8-9-24-12-21-11-22-24/h3-6,11-12,14H,1-2,7-10H2
InChIKeyKJSQQZICFOUKHX-UHFFFAOYSA-N
MW352.36 g/mol
LogP2.89
Rot. Bonds5

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

[1-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone (PubChem CID 56867810) has the molecular formula C17H19F3N4O and a molecular weight of 352.36 g/mol. Its IUPAC name is [1-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[1-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone
PubChem CID56867810
Molecular FormulaC17H19F3N4O
Molecular Weight352.36 g/mol
Exact Mass352.15
IUPAC Name[1-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone
SMILESO=C(c1ccc(C(F)(F)F)cc1)C1CCCN(CCn2cncn2)C1
InChIInChI=1S/C17H19F3N4O/c18-17(19,20)15-5-3-13(4-6-15)16(25)14-2-1-7-23(10-14)8-9-24-12-21-11-22-24/h3-6,11-12,14H,1-2,7-10H2
InChIKeyKJSQQZICFOUKHX-UHFFFAOYSA-N
XLogP2.89
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(1H-pyrazol-5-ylmethyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 45237526
3-pyrazol-1-yl-1-[(3R)-3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one
CID 42286062
5-[[(3S)-3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl]methyl]-1H-pyrimidine-2,4-dione
CID 95221204
[(3R)-1-[[3-(2-methylpropyl)-1H-pyrazol-5-yl]methyl]piperidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 42595073
[1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 45236227
2-amino-2-methyl-1-[3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl]propan-1-one
CID 72850239
(1-benzylpiperidin-3-yl)-pyridin-4-ylmethanone
CID 142430235
[1-(1-benzylpyrazole-4-carbonyl)piperidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 45211487
[1-(furan-2-ylmethyl)piperidin-3-yl]-[4-[2-(1,2,4-triazol-1-yl)ethyl]piperazin-1-yl]methanone
CID 72838935
1-[4-[(3R)-3-[4-(trifluoromethyl)benzoyl]piperidine-1-carbonyl]piperidin-1-yl]ethanone
CID 25308165
[1-(2-pyridin-2-ylethyl)piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 72906775
(4-tert-butylphenyl)-[1-[(1-propan-2-ylpyrazol-4-yl)methyl]piperidin-3-yl]methanone
CID 45234791

Frequently Asked Questions

What is the IUPAC name of [1-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [1-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone (CID 56867810) is [1-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [1-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [1-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone is O=C(c1ccc(C(F)(F)F)cc1)C1CCCN(CCn2cncn2)C1.
What is the InChIKey of [1-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
The InChIKey is KJSQQZICFOUKHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N4O/c18-17(19,20)15-5-3-13(4-6-15)16(25)14-2-1-7-23(10-14)8-9-24-12-21-11-22-24/h3-6,11-12,14H,1-2,7-10H2.
What are the key properties of [1-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone?
[1-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone has a molecular weight of 352.36 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-3-yl]-[4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 56867810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).