[(2S,3R)-1-[2-fluoro-6-(triazol-2-yl)benzoyl]-2-methylpiperidin-3-yl] N-methylidene-N'-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]carbamimidate

C21H22F4N6O2 — CID 134503338

IUPAC[(2S,3R)-1-[2-fluoro-6-(triazol-2-yl)benzoyl]-2-methylpiperidin-3-yl] N-methylidene-N'-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]carbamimidate
SMILESC=N/C(=N\C=C(/C)C(F)(F)F)O[C@@H]1CCCN(C(=O)c2c(F)cccc2-n2nccn2)[C@H]1C
InChIInChI=1S/C21H22F4N6O2/c1-13(21(23,24)25)12-27-20(26-3)33-17-8-5-11-30(14(17)2)19(32)18-15(22)6-4-7-16(18)31-28-9-10-29-31/h4,6-7,9-10,12,14,17H,3,5,8,11H2,1-2H3/b13-12+,27-20+/t14-,17+/m0/s1
InChIKeyGGDIPOMKHFZDJG-FLYCLDOFSA-N
MW466.44 g/mol
LogP3.94
Rot. Bonds4

About [(2S,3R)-1-[2-fluoro-6-(triazol-2-yl)benzoyl]-2-methylpiperidin-3-yl] N-methylidene-N'-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]carbamimidate

[(2S,3R)-1-[2-fluoro-6-(triazol-2-yl)benzoyl]-2-methylpiperidin-3-yl] N-methylidene-N'-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]carbamimidate (PubChem CID 134503338) has the molecular formula C21H22F4N6O2 and a molecular weight of 466.44 g/mol. Its IUPAC name is [(2S,3R)-1-[2-fluoro-6-(triazol-2-yl)benzoyl]-2-methylpiperidin-3-yl] N-methylidene-N'-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]carbamimidate.

Molecular Properties

Compound Name[(2S,3R)-1-[2-fluoro-6-(triazol-2-yl)benzoyl]-2-methylpiperidin-3-yl] N-methylidene-N'-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]carbamimidate
PubChem CID134503338
Molecular FormulaC21H22F4N6O2
Molecular Weight466.44 g/mol
Exact Mass466.17
IUPAC Name[(2S,3R)-1-[2-fluoro-6-(triazol-2-yl)benzoyl]-2-methylpiperidin-3-yl] N-methylidene-N'-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]carbamimidate
SMILESC=N/C(=N\C=C(/C)C(F)(F)F)O[C@@H]1CCCN(C(=O)c2c(F)cccc2-n2nccn2)[C@H]1C
InChIInChI=1S/C21H22F4N6O2/c1-13(21(23,24)25)12-27-20(26-3)33-17-8-5-11-30(14(17)2)19(32)18-15(22)6-4-7-16(18)31-28-9-10-29-31/h4,6-7,9-10,12,14,17H,3,5,8,11H2,1-2H3/b13-12+,27-20+/t14-,17+/m0/s1
InChIKeyGGDIPOMKHFZDJG-FLYCLDOFSA-N
XLogP3.94
TPSA84.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.44
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

[3-fluoro-2-(triazol-2-yl)phenyl]-[(2S,3R)-2-methyl-3-[5-(trifluoromethyl)pyrazin-2-yl]oxypiperidin-1-yl]methanone
CID 90404312
[(2S,3R)-3-(5-fluoropyrimidin-2-yl)oxy-2-methylpiperidin-1-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 90405691
[(3aS,6aS)-1-(4,6-dimethylpyrimidin-2-yl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-[2-fluoro-6-(triazol-2-yl)phenyl]methanone
CID 165124177
(2-fluoro-6-pyrimidin-2-ylphenyl)-[2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone
CID 123739011
[2-fluoro-6-(triazol-2-yl)phenyl]-[(1S,3R,4R,6R)-3-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 118939827
[6-methyl-3-(triazol-2-yl)-2-pyridinyl]-[2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]oxy]piperidin-1-yl]methanone
CID 90404961
[2-fluoro-6-(triazol-2-yl)phenyl]-[3-(4,5,6-trimethylpyrimidin-2-yl)-3,8-diazabicyclo[4.2.0]octan-8-yl]methanone
CID 75952601
[2,3-difluoro-6-(triazol-2-yl)phenyl]-[(2S,3R)-3-methyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]piperidin-1-yl]methanone
CID 118320271
2-[(3R)-1-[2-fluoro-6-(triazol-2-yl)benzoyl]piperidin-3-yl]oxy-3-methoxypyridine-4-carbonitrile
CID 144616252
[2-fluoro-6-(triazol-2-yl)phenyl]-[4-(4-hydroxy-6-methoxy-1,4-dihydroquinazolin-2-yl)-7-methyl-1,4-diazepan-1-yl]methanone
CID 126500279
[2-chloro-6-(triazol-2-yl)phenyl]-[3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 123315650
[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 86271014

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-1-[2-fluoro-6-(triazol-2-yl)benzoyl]-2-methylpiperidin-3-yl] N-methylidene-N'-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]carbamimidate?
The IUPAC name of [(2S,3R)-1-[2-fluoro-6-(triazol-2-yl)benzoyl]-2-methylpiperidin-3-yl] N-methylidene-N'-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]carbamimidate (CID 134503338) is [(2S,3R)-1-[2-fluoro-6-(triazol-2-yl)benzoyl]-2-methylpiperidin-3-yl] N-methylidene-N'-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]carbamimidate.
What is the SMILES notation for [(2S,3R)-1-[2-fluoro-6-(triazol-2-yl)benzoyl]-2-methylpiperidin-3-yl] N-methylidene-N'-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]carbamimidate?
The canonical SMILES for [(2S,3R)-1-[2-fluoro-6-(triazol-2-yl)benzoyl]-2-methylpiperidin-3-yl] N-methylidene-N'-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]carbamimidate is C=N/C(=N\C=C(/C)C(F)(F)F)O[C@@H]1CCCN(C(=O)c2c(F)cccc2-n2nccn2)[C@H]1C.
What is the InChIKey of [(2S,3R)-1-[2-fluoro-6-(triazol-2-yl)benzoyl]-2-methylpiperidin-3-yl] N-methylidene-N'-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]carbamimidate?
The InChIKey is GGDIPOMKHFZDJG-FLYCLDOFSA-N. The full InChI is InChI=1S/C21H22F4N6O2/c1-13(21(23,24)25)12-27-20(26-3)33-17-8-5-11-30(14(17)2)19(32)18-15(22)6-4-7-16(18)31-28-9-10-29-31/h4,6-7,9-10,12,14,17H,3,5,8,11H2,1-2H3/b13-12+,27-20+/t14-,17+/m0/s1.
What are the key properties of [(2S,3R)-1-[2-fluoro-6-(triazol-2-yl)benzoyl]-2-methylpiperidin-3-yl] N-methylidene-N'-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]carbamimidate?
[(2S,3R)-1-[2-fluoro-6-(triazol-2-yl)benzoyl]-2-methylpiperidin-3-yl] N-methylidene-N'-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]carbamimidate has a molecular weight of 466.44 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-1-[2-fluoro-6-(triazol-2-yl)benzoyl]-2-methylpiperidin-3-yl] N-methylidene-N'-[(E)-3,3,3-trifluoro-2-methylprop-1-enyl]carbamimidate is sourced from PubChem (CID 134503338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).