N-[(Z)-2-[3-[difluoro(methoxy)methyl]-5-methyl-1,2,4-triazol-4-yl]-1-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]ethenyl]methanimine

C16H16F5N5O2 — CID 166955475

IUPACN-[(Z)-2-[3-[difluoro(methoxy)methyl]-5-methyl-1,2,4-triazol-4-yl]-1-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]ethenyl]methanimine
SMILESC=N/C(=C\n1c(C)nnc1C(F)(F)OC)c1ccc(O[C@@H](C)C(F)(F)F)nc1
InChIInChI=1S/C16H16F5N5O2/c1-9(15(17,18)19)28-13-6-5-11(7-23-13)12(22-3)8-26-10(2)24-25-14(26)16(20,21)27-4/h5-9H,3H2,1-2,4H3/b12-8-/t9-/m0/s1
InChIKeyDXLWMOZZWQRUEA-RILYUOAZSA-N
MW405.33 g/mol
LogP3.66
Rot. Bonds7

About N-[(Z)-2-[3-[difluoro(methoxy)methyl]-5-methyl-1,2,4-triazol-4-yl]-1-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]ethenyl]methanimine

N-[(Z)-2-[3-[difluoro(methoxy)methyl]-5-methyl-1,2,4-triazol-4-yl]-1-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]ethenyl]methanimine (PubChem CID 166955475) has the molecular formula C16H16F5N5O2 and a molecular weight of 405.33 g/mol. Its IUPAC name is N-[(Z)-2-[3-[difluoro(methoxy)methyl]-5-methyl-1,2,4-triazol-4-yl]-1-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]ethenyl]methanimine.

Molecular Properties

Compound NameN-[(Z)-2-[3-[difluoro(methoxy)methyl]-5-methyl-1,2,4-triazol-4-yl]-1-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]ethenyl]methanimine
PubChem CID166955475
Molecular FormulaC16H16F5N5O2
Molecular Weight405.33 g/mol
Exact Mass405.12
IUPAC NameN-[(Z)-2-[3-[difluoro(methoxy)methyl]-5-methyl-1,2,4-triazol-4-yl]-1-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]ethenyl]methanimine
SMILESC=N/C(=C\n1c(C)nnc1C(F)(F)OC)c1ccc(O[C@@H](C)C(F)(F)F)nc1
InChIInChI=1S/C16H16F5N5O2/c1-9(15(17,18)19)28-13-6-5-11(7-23-13)12(22-3)8-26-10(2)24-25-14(26)16(20,21)27-4/h5-9H,3H2,1-2,4H3/b12-8-/t9-/m0/s1
InChIKeyDXLWMOZZWQRUEA-RILYUOAZSA-N
XLogP3.66
TPSA74.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.33
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N-[(Z)-2-[3-[difluoro(methoxy)methyl]-5-methyl-1,2,4-triazol-4-yl]-1-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]ethenyl]methanimine with MolForge

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Related Compounds

3-[difluoro(methoxy)methyl]-6-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine
CID 149226272
6-(1,1,1-trifluoropropan-2-yloxy)pyridin-3-amine
CID 66277354
3-[bromo(difluoro)methyl]-6-[6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine
CID 153370780
7-methyl-3-(trifluoromethyl)-6-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 155337969
7-chloro-3-(1,1-difluoroethyl)-6-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine
CID 158044214
3-[difluoro(methoxy)methyl]-6-[5-fluoro-6-[(2R)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-[1,2,4]triazolo[4,3-a]pyrazine
CID 153370896
2-acetamido-6-methyl-N-[[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]methyl]pyridine-4-carboxamide
CID 67510299
6-(2,2,2-trifluoro-1-piperidin-1-ylethoxy)pyridine-3-carboxamide
CID 140671080
N-[[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]methyl]propan-1-amine
CID 66275313
3-(1,1-difluoroethyl)-6-[6-(1,1,1-trifluoropropan-2-yloxy)-3-pyridinyl]-[1,2,4]triazolo[4,3-b]pyridazine;ethane;6-[2-methoxy-4-(2-methoxypropan-2-yl)phenyl]-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 142362424
8-hydroxy-8-(trifluoromethyl)-2-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]-2-azaspiro[4.5]decan-1-one
CID 58230022
6-propan-2-yloxypyridine-3-carbothioamide
CID 24703491

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2-[3-[difluoro(methoxy)methyl]-5-methyl-1,2,4-triazol-4-yl]-1-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]ethenyl]methanimine?
The IUPAC name of N-[(Z)-2-[3-[difluoro(methoxy)methyl]-5-methyl-1,2,4-triazol-4-yl]-1-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]ethenyl]methanimine (CID 166955475) is N-[(Z)-2-[3-[difluoro(methoxy)methyl]-5-methyl-1,2,4-triazol-4-yl]-1-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]ethenyl]methanimine.
What is the SMILES notation for N-[(Z)-2-[3-[difluoro(methoxy)methyl]-5-methyl-1,2,4-triazol-4-yl]-1-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]ethenyl]methanimine?
The canonical SMILES for N-[(Z)-2-[3-[difluoro(methoxy)methyl]-5-methyl-1,2,4-triazol-4-yl]-1-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]ethenyl]methanimine is C=N/C(=C\n1c(C)nnc1C(F)(F)OC)c1ccc(O[C@@H](C)C(F)(F)F)nc1.
What is the InChIKey of N-[(Z)-2-[3-[difluoro(methoxy)methyl]-5-methyl-1,2,4-triazol-4-yl]-1-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]ethenyl]methanimine?
The InChIKey is DXLWMOZZWQRUEA-RILYUOAZSA-N. The full InChI is InChI=1S/C16H16F5N5O2/c1-9(15(17,18)19)28-13-6-5-11(7-23-13)12(22-3)8-26-10(2)24-25-14(26)16(20,21)27-4/h5-9H,3H2,1-2,4H3/b12-8-/t9-/m0/s1.
What are the key properties of N-[(Z)-2-[3-[difluoro(methoxy)methyl]-5-methyl-1,2,4-triazol-4-yl]-1-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]ethenyl]methanimine?
N-[(Z)-2-[3-[difluoro(methoxy)methyl]-5-methyl-1,2,4-triazol-4-yl]-1-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]ethenyl]methanimine has a molecular weight of 405.33 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-[3-[difluoro(methoxy)methyl]-5-methyl-1,2,4-triazol-4-yl]-1-[6-[(2S)-1,1,1-trifluoropropan-2-yl]oxy-3-pyridinyl]ethenyl]methanimine is sourced from PubChem (CID 166955475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).