methyl N-[1-[2-[[(2S)-1-[[5-(1,1-difluoropropyl)-2-pyridinyl]oxy]propan-2-yl]-ethylcarbamoyl]phenyl]ethenyl]ethanimidate

C25H31F2N3O3 — CID 145383235

IUPACmethyl N-[1-[2-[[(2S)-1-[[5-(1,1-difluoropropyl)-2-pyridinyl]oxy]propan-2-yl]-ethylcarbamoyl]phenyl]ethenyl]ethanimidate
SMILESC=C(/N=C(\C)OC)c1ccccc1C(=O)N(CC)[C@@H](C)COc1ccc(C(F)(F)CC)cn1
InChIInChI=1S/C25H31F2N3O3/c1-7-25(26,27)20-13-14-23(28-15-20)33-16-17(3)30(8-2)24(31)22-12-10-9-11-21(22)18(4)29-19(5)32-6/h9-15,17H,4,7-8,16H2,1-3,5-6H3/b29-19+/t17-/m0/s1
InChIKeyPLPDQIJIHXTXBZ-LOCKMVRZSA-N
MW459.54 g/mol
LogP5.55
Rot. Bonds10

About methyl N-[1-[2-[[(2S)-1-[[5-(1,1-difluoropropyl)-2-pyridinyl]oxy]propan-2-yl]-ethylcarbamoyl]phenyl]ethenyl]ethanimidate

methyl N-[1-[2-[[(2S)-1-[[5-(1,1-difluoropropyl)-2-pyridinyl]oxy]propan-2-yl]-ethylcarbamoyl]phenyl]ethenyl]ethanimidate (PubChem CID 145383235) has the molecular formula C25H31F2N3O3 and a molecular weight of 459.54 g/mol. Its IUPAC name is methyl N-[1-[2-[[(2S)-1-[[5-(1,1-difluoropropyl)-2-pyridinyl]oxy]propan-2-yl]-ethylcarbamoyl]phenyl]ethenyl]ethanimidate.

Molecular Properties

Compound Namemethyl N-[1-[2-[[(2S)-1-[[5-(1,1-difluoropropyl)-2-pyridinyl]oxy]propan-2-yl]-ethylcarbamoyl]phenyl]ethenyl]ethanimidate
PubChem CID145383235
Molecular FormulaC25H31F2N3O3
Molecular Weight459.54 g/mol
Exact Mass459.23
IUPAC Namemethyl N-[1-[2-[[(2S)-1-[[5-(1,1-difluoropropyl)-2-pyridinyl]oxy]propan-2-yl]-ethylcarbamoyl]phenyl]ethenyl]ethanimidate
SMILESC=C(/N=C(\C)OC)c1ccccc1C(=O)N(CC)[C@@H](C)COc1ccc(C(F)(F)CC)cn1
InChIInChI=1S/C25H31F2N3O3/c1-7-25(26,27)20-13-14-23(28-15-20)33-16-17(3)30(8-2)24(31)22-12-10-9-11-21(22)18(4)29-19(5)32-6/h9-15,17H,4,7-8,16H2,1-3,5-6H3/b29-19+/t17-/m0/s1
InChIKeyPLPDQIJIHXTXBZ-LOCKMVRZSA-N
XLogP5.55
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

N-ethyl-2-(1-methyl-2-oxo-4-pyridinyl)-N-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]benzamide
CID 146577124
2-(5-cyano-3-pyridinyl)-N-ethyl-N-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]benzamide
CID 146576851
N-ethyl-4-fluoro-N-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]benzamide
CID 146577195
N-[(2S)-1-[5-(1,1-difluoroethyl)pyrimidin-2-yl]oxypropan-2-yl]-N-ethyl-2-pyrimidin-2-ylbenzamide
CID 160867836
4-chloro-N-[(2S)-1-[[5-[difluoro(phosphanyl)methyl]-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-2-(triazol-2-yl)benzamide
CID 146577187
N-[(2S)-1-[[5-(1,1-difluoroethyl)-2-pyridinyl]oxy]propan-2-yl]-N-ethyl-2-fluoro-6-pyrimidin-2-ylbenzamide
CID 157499821
N-ethyl-5-methyl-2-[methyl-[(Z)-oct-3-en-5-yn-3-yl]amino]-N-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]pyridine-3-carboxamide
CID 145383346
N-ethyl-5-methyl-2-(5-methyl-1,2,4-oxadiazol-3-yl)-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]benzamide
CID 146577208
1-[2-[[(2S)-1-[(5-chloro-2-pyridinyl)oxy]propan-2-yl]-ethylcarbamoyl]-5-methylphenyl]ethenyl N-[(2R)-butan-2-yl]ethanimidate
CID 146577971
N-ethyl-2-(4-ethyl-2-methyl-4H-1,3-oxazin-6-yl)-4-methyl-N-[(2S)-1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]benzamide
CID 146577493
N-ethyl-4-fluoro-N-[(2S)-1-[(5-methyl-2-pyridinyl)oxy]propan-2-yl]-2-pyrimidin-2-ylbenzamide
CID 157137244
N-ethyl-2-fluoro-6-[methyl-[(Z)-pent-2-ynylideneamino]amino]-N-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxy]propan-2-yl]benzamide
CID 145383215

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[[(2S)-1-[[5-(1,1-difluoropropyl)-2-pyridinyl]oxy]propan-2-yl]-ethylcarbamoyl]phenyl]ethenyl]ethanimidate?
The IUPAC name of methyl N-[1-[2-[[(2S)-1-[[5-(1,1-difluoropropyl)-2-pyridinyl]oxy]propan-2-yl]-ethylcarbamoyl]phenyl]ethenyl]ethanimidate (CID 145383235) is methyl N-[1-[2-[[(2S)-1-[[5-(1,1-difluoropropyl)-2-pyridinyl]oxy]propan-2-yl]-ethylcarbamoyl]phenyl]ethenyl]ethanimidate.
What is the SMILES notation for methyl N-[1-[2-[[(2S)-1-[[5-(1,1-difluoropropyl)-2-pyridinyl]oxy]propan-2-yl]-ethylcarbamoyl]phenyl]ethenyl]ethanimidate?
The canonical SMILES for methyl N-[1-[2-[[(2S)-1-[[5-(1,1-difluoropropyl)-2-pyridinyl]oxy]propan-2-yl]-ethylcarbamoyl]phenyl]ethenyl]ethanimidate is C=C(/N=C(\C)OC)c1ccccc1C(=O)N(CC)[C@@H](C)COc1ccc(C(F)(F)CC)cn1.
What is the InChIKey of methyl N-[1-[2-[[(2S)-1-[[5-(1,1-difluoropropyl)-2-pyridinyl]oxy]propan-2-yl]-ethylcarbamoyl]phenyl]ethenyl]ethanimidate?
The InChIKey is PLPDQIJIHXTXBZ-LOCKMVRZSA-N. The full InChI is InChI=1S/C25H31F2N3O3/c1-7-25(26,27)20-13-14-23(28-15-20)33-16-17(3)30(8-2)24(31)22-12-10-9-11-21(22)18(4)29-19(5)32-6/h9-15,17H,4,7-8,16H2,1-3,5-6H3/b29-19+/t17-/m0/s1.
What are the key properties of methyl N-[1-[2-[[(2S)-1-[[5-(1,1-difluoropropyl)-2-pyridinyl]oxy]propan-2-yl]-ethylcarbamoyl]phenyl]ethenyl]ethanimidate?
methyl N-[1-[2-[[(2S)-1-[[5-(1,1-difluoropropyl)-2-pyridinyl]oxy]propan-2-yl]-ethylcarbamoyl]phenyl]ethenyl]ethanimidate has a molecular weight of 459.54 g/mol, XLogP of 5.55, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2-[[(2S)-1-[[5-(1,1-difluoropropyl)-2-pyridinyl]oxy]propan-2-yl]-ethylcarbamoyl]phenyl]ethenyl]ethanimidate is sourced from PubChem (CID 145383235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).