[4-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone

C15H14F4N4O — CID 129397844

IUPAC[4-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(C(F)(F)F)c1)N1CCCC[C@H]1c1ncn[nH]1
InChIInChI=1S/C15H14F4N4O/c16-11-5-4-9(7-10(11)15(17,18)19)14(24)23-6-2-1-3-12(23)13-20-8-21-22-13/h4-5,7-8,12H,1-3,6H2,(H,20,21,22)/t12-/m0/s1
InChIKeyNPOBMJDQMCQNKD-LBPRGKRZSA-N
MW342.30 g/mol
LogP3.33
Rot. Bonds2

About [4-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone

[4-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone (PubChem CID 129397844) has the molecular formula C15H14F4N4O and a molecular weight of 342.30 g/mol. Its IUPAC name is [4-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
PubChem CID129397844
Molecular FormulaC15H14F4N4O
Molecular Weight342.30 g/mol
Exact Mass342.11
IUPAC Name[4-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(F)c(C(F)(F)F)c1)N1CCCC[C@H]1c1ncn[nH]1
InChIInChI=1S/C15H14F4N4O/c16-11-5-4-9(7-10(11)15(17,18)19)14(24)23-6-2-1-3-12(23)13-20-8-21-22-13/h4-5,7-8,12H,1-3,6H2,(H,20,21,22)/t12-/m0/s1
InChIKeyNPOBMJDQMCQNKD-LBPRGKRZSA-N
XLogP3.33
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.30
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-[2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]phenyl]ethanone
CID 84594447
1,3-benzodioxol-5-yl-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 128991531
[3-(hydroxymethyl)phenyl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 129351286
3-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]benzonitrile
CID 129397847
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 60589048
(3-fluoro-4-pyridinyl)-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 128993661
3,4-difluoro-N-[2-oxo-2-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethyl]benzamide
CID 99616208
[2-(bromomethyl)piperidin-1-yl]-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 80662907
6-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-4H-1,4-benzothiazin-3-one
CID 129398211
(3-chloro-2-fluorophenyl)-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 129398214
1H-pyrrol-2-yl-[(2R)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 97332578
1-[2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]-2-[3-(trifluoromethyl)pyrazol-1-yl]ethanone
CID 128993663

Frequently Asked Questions

What is the IUPAC name of [4-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The IUPAC name of [4-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone (CID 129397844) is [4-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The canonical SMILES for [4-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone is O=C(c1ccc(F)c(C(F)(F)F)c1)N1CCCC[C@H]1c1ncn[nH]1.
What is the InChIKey of [4-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
The InChIKey is NPOBMJDQMCQNKD-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H14F4N4O/c16-11-5-4-9(7-10(11)15(17,18)19)14(24)23-6-2-1-3-12(23)13-20-8-21-22-13/h4-5,7-8,12H,1-3,6H2,(H,20,21,22)/t12-/m0/s1.
What are the key properties of [4-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone?
[4-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone has a molecular weight of 342.30 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-(1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 129397844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).