1-cyclopropyl-N-[2-methyl-3-(1,3-thiazol-2-yl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethanimine

C21H18F3N3OS — CID 146234082

IUPAC1-cyclopropyl-N-[2-methyl-3-(1,3-thiazol-2-yl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethanimine
SMILESC/C(=N\c1c(Oc2ccc(C(F)(F)F)cn2)ccc(-c2nccs2)c1C)C1CC1
InChIInChI=1S/C21H18F3N3OS/c1-12-16(20-25-9-10-29-20)6-7-17(19(12)27-13(2)14-3-4-14)28-18-8-5-15(11-26-18)21(22,23)24/h5-11,14H,3-4H2,1-2H3/b27-13+
InChIKeyZPEZEJRUISEELE-UVHMKAGCSA-N
MW417.46 g/mol
LogP6.83
Rot. Bonds5

About 1-cyclopropyl-N-[2-methyl-3-(1,3-thiazol-2-yl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethanimine

1-cyclopropyl-N-[2-methyl-3-(1,3-thiazol-2-yl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethanimine (PubChem CID 146234082) has the molecular formula C21H18F3N3OS and a molecular weight of 417.46 g/mol. Its IUPAC name is 1-cyclopropyl-N-[2-methyl-3-(1,3-thiazol-2-yl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethanimine.

Molecular Properties

Compound Name1-cyclopropyl-N-[2-methyl-3-(1,3-thiazol-2-yl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethanimine
PubChem CID146234082
Molecular FormulaC21H18F3N3OS
Molecular Weight417.46 g/mol
Exact Mass417.11
IUPAC Name1-cyclopropyl-N-[2-methyl-3-(1,3-thiazol-2-yl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethanimine
SMILESC/C(=N\c1c(Oc2ccc(C(F)(F)F)cn2)ccc(-c2nccs2)c1C)C1CC1
InChIInChI=1S/C21H18F3N3OS/c1-12-16(20-25-9-10-29-20)6-7-17(19(12)27-13(2)14-3-4-14)28-18-8-5-15(11-26-18)21(22,23)24/h5-11,14H,3-4H2,1-2H3/b27-13+
InChIKeyZPEZEJRUISEELE-UVHMKAGCSA-N
XLogP6.83
TPSA47.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.46
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(1,3-thiazol-2-yl)-4-[[5-(trifluoromethoxy)-2-pyridinyl]oxy]-1,3-benzoxazole
CID 142396513
tert-butyl 3-[7-(1,3-thiazol-2-yl)-5-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-1,3-benzoxazol-2-yl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 142396391
2-[2-methyl-4-(4-methylphenyl)phenoxy]-5-(trifluoromethyl)pyridine
CID 2435081
[5-methyl-2-(1,3-thiazol-2-yl)-3-pyridinyl]-[1-[[5-(trifluoromethyl)-2-pyridinyl]oxymethyl]-2-azabicyclo[2.2.1]heptan-2-yl]methanone
CID 130249768
2-(2-methoxyphenoxy)-5-(trifluoromethyl)pyridine
CID 70516115
5-methoxy-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline
CID 16776346
2-(5-bromo-2-methylphenoxy)-5-(trifluoromethyl)pyridine
CID 66876057
5-bromo-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]aniline
CID 65429611
2-(2-fluorophenoxy)-5-(trifluoromethyl)pyridine
CID 894987
methyl 3-isocyano-4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]benzoate
CID 123296320
2-(5-methyl-2-propan-2-ylphenoxy)-5-(trifluoromethyl)pyridine
CID 895271
2-chloro-4-[5-ethyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]thieno[2,3-d]pyrimidine
CID 173144094

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-[2-methyl-3-(1,3-thiazol-2-yl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethanimine?
The IUPAC name of 1-cyclopropyl-N-[2-methyl-3-(1,3-thiazol-2-yl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethanimine (CID 146234082) is 1-cyclopropyl-N-[2-methyl-3-(1,3-thiazol-2-yl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethanimine.
What is the SMILES notation for 1-cyclopropyl-N-[2-methyl-3-(1,3-thiazol-2-yl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethanimine?
The canonical SMILES for 1-cyclopropyl-N-[2-methyl-3-(1,3-thiazol-2-yl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethanimine is C/C(=N\c1c(Oc2ccc(C(F)(F)F)cn2)ccc(-c2nccs2)c1C)C1CC1.
What is the InChIKey of 1-cyclopropyl-N-[2-methyl-3-(1,3-thiazol-2-yl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethanimine?
The InChIKey is ZPEZEJRUISEELE-UVHMKAGCSA-N. The full InChI is InChI=1S/C21H18F3N3OS/c1-12-16(20-25-9-10-29-20)6-7-17(19(12)27-13(2)14-3-4-14)28-18-8-5-15(11-26-18)21(22,23)24/h5-11,14H,3-4H2,1-2H3/b27-13+.
What are the key properties of 1-cyclopropyl-N-[2-methyl-3-(1,3-thiazol-2-yl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethanimine?
1-cyclopropyl-N-[2-methyl-3-(1,3-thiazol-2-yl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethanimine has a molecular weight of 417.46 g/mol, XLogP of 6.83, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-[2-methyl-3-(1,3-thiazol-2-yl)-6-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]ethanimine is sourced from PubChem (CID 146234082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).