dimethyl 2,6-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

C19H19F3N2O5 — CID 15886883

IUPACdimethyl 2,6-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(NC(=O)C(F)(F)F)c1
InChIInChI=1S/C19H19F3N2O5/c1-9-13(16(25)28-3)15(14(10(2)23-9)17(26)29-4)11-6-5-7-12(8-11)24-18(27)19(20,21)22/h5-8,15,23H,1-4H3,(H,24,27)
InChIKeyUWVNRQQFEFXBSL-UHFFFAOYSA-N
MW412.36 g/mol
LogP2.77
Rot. Bonds4

About dimethyl 2,6-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 2,6-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 15886883) has the molecular formula C19H19F3N2O5 and a molecular weight of 412.36 g/mol. Its IUPAC name is dimethyl 2,6-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,6-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID15886883
Molecular FormulaC19H19F3N2O5
Molecular Weight412.36 g/mol
Exact Mass412.12
IUPAC Namedimethyl 2,6-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(NC(=O)C(F)(F)F)c1
InChIInChI=1S/C19H19F3N2O5/c1-9-13(16(25)28-3)15(14(10(2)23-9)17(26)29-4)11-6-5-7-12(8-11)24-18(27)19(20,21)22/h5-8,15,23H,1-4H3,(H,24,27)
InChIKeyUWVNRQQFEFXBSL-UHFFFAOYSA-N
XLogP2.77
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.36
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2,6-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 2,6-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 15886883) is dimethyl 2,6-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 2,6-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 2,6-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc(NC(=O)C(F)(F)F)c1.
What is the InChIKey of dimethyl 2,6-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is UWVNRQQFEFXBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N2O5/c1-9-13(16(25)28-3)15(14(10(2)23-9)17(26)29-4)11-6-5-7-12(8-11)24-18(27)19(20,21)22/h5-8,15,23H,1-4H3,(H,24,27).
What are the key properties of dimethyl 2,6-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 2,6-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 412.36 g/mol, XLogP of 2.77, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,6-dimethyl-4-[3-[(2,2,2-trifluoroacetyl)amino]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 15886883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).