dimethyl 1-propan-2-yl-6-propan-2-ylimino-4-[3-(trifluoromethyl)phenyl]pyridine-2,3-dicarboxylate

C22H25F3N2O4 — CID 146675022

IUPACdimethyl 1-propan-2-yl-6-propan-2-ylimino-4-[3-(trifluoromethyl)phenyl]pyridine-2,3-dicarboxylate
SMILESCOC(=O)c1c(-c2cccc(C(F)(F)F)c2)c/c(=N\C(C)C)n(C(C)C)c1C(=O)OC
InChIInChI=1S/C22H25F3N2O4/c1-12(2)26-17-11-16(14-8-7-9-15(10-14)22(23,24)25)18(20(28)30-5)19(21(29)31-6)27(17)13(3)4/h7-13H,1-6H3/b26-17+
InChIKeyCCVIFOULJFSETA-YZSQISJMSA-N
MW438.45 g/mol
LogP4.64
Rot. Bonds5

About dimethyl 1-propan-2-yl-6-propan-2-ylimino-4-[3-(trifluoromethyl)phenyl]pyridine-2,3-dicarboxylate

dimethyl 1-propan-2-yl-6-propan-2-ylimino-4-[3-(trifluoromethyl)phenyl]pyridine-2,3-dicarboxylate (PubChem CID 146675022) has the molecular formula C22H25F3N2O4 and a molecular weight of 438.45 g/mol. Its IUPAC name is dimethyl 1-propan-2-yl-6-propan-2-ylimino-4-[3-(trifluoromethyl)phenyl]pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-propan-2-yl-6-propan-2-ylimino-4-[3-(trifluoromethyl)phenyl]pyridine-2,3-dicarboxylate
PubChem CID146675022
Molecular FormulaC22H25F3N2O4
Molecular Weight438.45 g/mol
Exact Mass438.18
IUPAC Namedimethyl 1-propan-2-yl-6-propan-2-ylimino-4-[3-(trifluoromethyl)phenyl]pyridine-2,3-dicarboxylate
SMILESCOC(=O)c1c(-c2cccc(C(F)(F)F)c2)c/c(=N\C(C)C)n(C(C)C)c1C(=O)OC
InChIInChI=1S/C22H25F3N2O4/c1-12(2)26-17-11-16(14-8-7-9-15(10-14)22(23,24)25)18(20(28)30-5)19(21(29)31-6)27(17)13(3)4/h7-13H,1-6H3/b26-17+
InChIKeyCCVIFOULJFSETA-YZSQISJMSA-N
XLogP4.64
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.45
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 1-isopropyl-6-(isopropylimino)-4-phenyl-1,6-dihydropyridine-3-carboxylate
CID 146674959
Ethyl 1-isopropyl-6-(isopropylimino)-2-methyl-4-phenyl-1,6-dihydropyridine-3-carboxylate
CID 146674971
Dimethyl 1-isopropyl-6-(isopropylimino)-4-phenyl-1,6-dihydropyridine-2,3-dicarboxylate
CID 146674982
Dimethyl 1-isopropyl-6-(isopropylimino)-4-(p-tolyl)-1,6-dihydropyridine-2,3-dicarboxylate
CID 146674995
Dimethyl 4-(4-chlorophenyl)-1-isopropyl-6-(isopropylimino)-1,6-dihydropyridine-2,3-dicarboxylate
CID 146674996
Diethyl-1-isopropyl-6-(isopropylimino)-4-phenyl-1,6-dihydropyridine-2,3-dicarboxylate
CID 146675009
Dimethyl 1-cyclohexyl-6-(cyclohexylimino)-4-phenyl-1,6-dihydropyridine-2,3-dicarboxylate
CID 146675026
Di-t-butyl 1-isopropyl-6-(isopropylimino)-4-phenyl-1,6-dihydropyridine-2,3-dicarboxylate
CID 146675027
(6-Methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[3-(trifluoromethyl)phenyl]acetate
CID 8253686
(7-Methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-[3-(trifluoromethyl)phenyl]acetate
CID 78788567
(7-Methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-benzyl-3,3,3-trifluoropropanoate
CID 166304119
(7-Methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(3-methylphenyl)propanoate
CID 51280602

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-propan-2-yl-6-propan-2-ylimino-4-[3-(trifluoromethyl)phenyl]pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-propan-2-yl-6-propan-2-ylimino-4-[3-(trifluoromethyl)phenyl]pyridine-2,3-dicarboxylate (CID 146675022) is dimethyl 1-propan-2-yl-6-propan-2-ylimino-4-[3-(trifluoromethyl)phenyl]pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-propan-2-yl-6-propan-2-ylimino-4-[3-(trifluoromethyl)phenyl]pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-propan-2-yl-6-propan-2-ylimino-4-[3-(trifluoromethyl)phenyl]pyridine-2,3-dicarboxylate is COC(=O)c1c(-c2cccc(C(F)(F)F)c2)c/c(=N\C(C)C)n(C(C)C)c1C(=O)OC.
What is the InChIKey of dimethyl 1-propan-2-yl-6-propan-2-ylimino-4-[3-(trifluoromethyl)phenyl]pyridine-2,3-dicarboxylate?
The InChIKey is CCVIFOULJFSETA-YZSQISJMSA-N. The full InChI is InChI=1S/C22H25F3N2O4/c1-12(2)26-17-11-16(14-8-7-9-15(10-14)22(23,24)25)18(20(28)30-5)19(21(29)31-6)27(17)13(3)4/h7-13H,1-6H3/b26-17+.
What are the key properties of dimethyl 1-propan-2-yl-6-propan-2-ylimino-4-[3-(trifluoromethyl)phenyl]pyridine-2,3-dicarboxylate?
dimethyl 1-propan-2-yl-6-propan-2-ylimino-4-[3-(trifluoromethyl)phenyl]pyridine-2,3-dicarboxylate has a molecular weight of 438.45 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-propan-2-yl-6-propan-2-ylimino-4-[3-(trifluoromethyl)phenyl]pyridine-2,3-dicarboxylate is sourced from PubChem (CID 146675022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).