N'-[1-(3,3-difluoro-1-methylcyclobutyl)-5-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-oxo-4-pyridinyl]ethanimidamide

C21H22F5N3O — CID 170064731

IUPACN'-[1-(3,3-difluoro-1-methylcyclobutyl)-5-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-oxo-4-pyridinyl]ethanimidamide
SMILESC/C(N)=N\c1cc(=O)n(C2(C)CC(F)(F)C2)cc1Cc1cccc(C(F)(F)F)c1C
InChIInChI=1S/C21H22F5N3O/c1-12-14(5-4-6-16(12)21(24,25)26)7-15-9-29(19(3)10-20(22,23)11-19)18(30)8-17(15)28-13(2)27/h4-6,8-9H,7,10-11H2,1-3H3,(H2,27,28)
InChIKeyRCMMBWDCFTZIHJ-UHFFFAOYSA-N
MW427.42 g/mol
LogP4.92
Rot. Bonds4

About N'-[1-(3,3-difluoro-1-methylcyclobutyl)-5-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-oxo-4-pyridinyl]ethanimidamide

N'-[1-(3,3-difluoro-1-methylcyclobutyl)-5-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-oxo-4-pyridinyl]ethanimidamide (PubChem CID 170064731) has the molecular formula C21H22F5N3O and a molecular weight of 427.42 g/mol. Its IUPAC name is N'-[1-(3,3-difluoro-1-methylcyclobutyl)-5-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-oxo-4-pyridinyl]ethanimidamide.

Molecular Properties

Compound NameN'-[1-(3,3-difluoro-1-methylcyclobutyl)-5-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-oxo-4-pyridinyl]ethanimidamide
PubChem CID170064731
Molecular FormulaC21H22F5N3O
Molecular Weight427.42 g/mol
Exact Mass427.17
IUPAC NameN'-[1-(3,3-difluoro-1-methylcyclobutyl)-5-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-oxo-4-pyridinyl]ethanimidamide
SMILESC/C(N)=N\c1cc(=O)n(C2(C)CC(F)(F)C2)cc1Cc1cccc(C(F)(F)F)c1C
InChIInChI=1S/C21H22F5N3O/c1-12-14(5-4-6-16(12)21(24,25)26)7-15-9-29(19(3)10-20(22,23)11-19)18(30)8-17(15)28-13(2)27/h4-6,8-9H,7,10-11H2,1-3H3,(H2,27,28)
InChIKeyRCMMBWDCFTZIHJ-UHFFFAOYSA-N
XLogP4.92
TPSA60.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[1-(3,3-difluoro-1-methylcyclobutyl)-5-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-oxo-4-pyridinyl]ethanimidamide?
The IUPAC name of N'-[1-(3,3-difluoro-1-methylcyclobutyl)-5-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-oxo-4-pyridinyl]ethanimidamide (CID 170064731) is N'-[1-(3,3-difluoro-1-methylcyclobutyl)-5-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-oxo-4-pyridinyl]ethanimidamide.
What is the SMILES notation for N'-[1-(3,3-difluoro-1-methylcyclobutyl)-5-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-oxo-4-pyridinyl]ethanimidamide?
The canonical SMILES for N'-[1-(3,3-difluoro-1-methylcyclobutyl)-5-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-oxo-4-pyridinyl]ethanimidamide is C/C(N)=N\c1cc(=O)n(C2(C)CC(F)(F)C2)cc1Cc1cccc(C(F)(F)F)c1C.
What is the InChIKey of N'-[1-(3,3-difluoro-1-methylcyclobutyl)-5-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-oxo-4-pyridinyl]ethanimidamide?
The InChIKey is RCMMBWDCFTZIHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F5N3O/c1-12-14(5-4-6-16(12)21(24,25)26)7-15-9-29(19(3)10-20(22,23)11-19)18(30)8-17(15)28-13(2)27/h4-6,8-9H,7,10-11H2,1-3H3,(H2,27,28).
What are the key properties of N'-[1-(3,3-difluoro-1-methylcyclobutyl)-5-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-oxo-4-pyridinyl]ethanimidamide?
N'-[1-(3,3-difluoro-1-methylcyclobutyl)-5-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-oxo-4-pyridinyl]ethanimidamide has a molecular weight of 427.42 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(3,3-difluoro-1-methylcyclobutyl)-5-[[2-methyl-3-(trifluoromethyl)phenyl]methyl]-2-oxo-4-pyridinyl]ethanimidamide is sourced from PubChem (CID 170064731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).