[(2S)-2-(triazol-1-ylmethyl)piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone

C14H15F3N6O — CID 99856614

IUPAC[(2S)-2-(triazol-1-ylmethyl)piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(C(F)(F)F)nc1)N1CCCC[C@H]1Cn1ccnn1
InChIInChI=1S/C14H15F3N6O/c15-14(16,17)13-18-7-10(8-19-13)12(24)23-5-2-1-3-11(23)9-22-6-4-20-21-22/h4,6-8,11H,1-3,5,9H2/t11-/m0/s1
InChIKeyARPUBOZAEFUPIW-NSHDSACASA-N
MW340.31 g/mol
LogP1.78
Rot. Bonds3

About [(2S)-2-(triazol-1-ylmethyl)piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone

[(2S)-2-(triazol-1-ylmethyl)piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone (PubChem CID 99856614) has the molecular formula C14H15F3N6O and a molecular weight of 340.31 g/mol. Its IUPAC name is [(2S)-2-(triazol-1-ylmethyl)piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-(triazol-1-ylmethyl)piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone
PubChem CID99856614
Molecular FormulaC14H15F3N6O
Molecular Weight340.31 g/mol
Exact Mass340.13
IUPAC Name[(2S)-2-(triazol-1-ylmethyl)piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone
SMILESO=C(c1cnc(C(F)(F)F)nc1)N1CCCC[C@H]1Cn1ccnn1
InChIInChI=1S/C14H15F3N6O/c15-14(16,17)13-18-7-10(8-19-13)12(24)23-5-2-1-3-11(23)9-22-6-4-20-21-22/h4,6-8,11H,1-3,5,9H2/t11-/m0/s1
InChIKeyARPUBOZAEFUPIW-NSHDSACASA-N
XLogP1.78
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.31
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-1-[2-(triazol-1-ylmethyl)piperidin-1-yl]ethanone
CID 154846667
[2-fluoro-3-(trifluoromethyl)phenyl]-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 120949588
(5-chloro-2-pyridinyl)-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 120949586
(1-methyl-5-phenylpyrrol-2-yl)-[(2R)-2-(triazol-1-ylmethyl)piperidin-1-yl]methanone
CID 97254794
[3-methyl-1-(2,2,2-trifluoroethyl)pyrazol-4-yl]-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 120949557
(3-chloro-4-pyridinyl)-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 120949710
(1-cyclopentyl-5-methylpyrazol-4-yl)-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 120949755
(5-cyclopropyl-1H-pyrazol-4-yl)-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 120949596
6-propan-2-yl-4-[(2S)-2-(triazol-1-ylmethyl)pyrrolidine-1-carbonyl]-1H-pyridin-2-one
CID 120949756
(2,4-dimethoxyphenyl)-[(2S)-2-(triazol-1-ylmethyl)piperidin-1-yl]methanone
CID 97254793
(2,4-dimethoxyphenyl)-[(2R)-2-(triazol-1-ylmethyl)piperidin-1-yl]methanone
CID 97254792
(2-methoxypyrimidin-4-yl)-[(2S)-2-(triazol-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 136586362

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(triazol-1-ylmethyl)piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone?
The IUPAC name of [(2S)-2-(triazol-1-ylmethyl)piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone (CID 99856614) is [(2S)-2-(triazol-1-ylmethyl)piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone.
What is the SMILES notation for [(2S)-2-(triazol-1-ylmethyl)piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone?
The canonical SMILES for [(2S)-2-(triazol-1-ylmethyl)piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone is O=C(c1cnc(C(F)(F)F)nc1)N1CCCC[C@H]1Cn1ccnn1.
What is the InChIKey of [(2S)-2-(triazol-1-ylmethyl)piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone?
The InChIKey is ARPUBOZAEFUPIW-NSHDSACASA-N. The full InChI is InChI=1S/C14H15F3N6O/c15-14(16,17)13-18-7-10(8-19-13)12(24)23-5-2-1-3-11(23)9-22-6-4-20-21-22/h4,6-8,11H,1-3,5,9H2/t11-/m0/s1.
What are the key properties of [(2S)-2-(triazol-1-ylmethyl)piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone?
[(2S)-2-(triazol-1-ylmethyl)piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone has a molecular weight of 340.31 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(triazol-1-ylmethyl)piperidin-1-yl]-[2-(trifluoromethyl)pyrimidin-5-yl]methanone is sourced from PubChem (CID 99856614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).