cyclobutyl 5-cyano-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-6-(trifluoromethyl)-3,4-dihydropyridine-3-carboxylate

C23H19F3N2O4 — CID 91573821

IUPACcyclobutyl 5-cyano-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-6-(trifluoromethyl)-3,4-dihydropyridine-3-carboxylate
SMILESCC1=NC(C(F)(F)F)=C(C#N)C(c2cccc3c(=O)cc(C)oc23)C1C(=O)OC1CCC1
InChIInChI=1S/C23H19F3N2O4/c1-11-9-17(29)14-7-4-8-15(20(14)31-11)19-16(10-27)21(23(24,25)26)28-12(2)18(19)22(30)32-13-5-3-6-13/h4,7-9,13,18-19H,3,5-6H2,1-2H3
InChIKeyXERHNSPLJOWKSO-UHFFFAOYSA-N
MW444.41 g/mol
LogP4.71
Rot. Bonds3

About cyclobutyl 5-cyano-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-6-(trifluoromethyl)-3,4-dihydropyridine-3-carboxylate

cyclobutyl 5-cyano-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-6-(trifluoromethyl)-3,4-dihydropyridine-3-carboxylate (PubChem CID 91573821) has the molecular formula C23H19F3N2O4 and a molecular weight of 444.41 g/mol. Its IUPAC name is cyclobutyl 5-cyano-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-6-(trifluoromethyl)-3,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namecyclobutyl 5-cyano-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-6-(trifluoromethyl)-3,4-dihydropyridine-3-carboxylate
PubChem CID91573821
Molecular FormulaC23H19F3N2O4
Molecular Weight444.41 g/mol
Exact Mass444.13
IUPAC Namecyclobutyl 5-cyano-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-6-(trifluoromethyl)-3,4-dihydropyridine-3-carboxylate
SMILESCC1=NC(C(F)(F)F)=C(C#N)C(c2cccc3c(=O)cc(C)oc23)C1C(=O)OC1CCC1
InChIInChI=1S/C23H19F3N2O4/c1-11-9-17(29)14-7-4-8-15(20(14)31-11)19-16(10-27)21(23(24,25)26)28-12(2)18(19)22(30)32-13-5-3-6-13/h4,7-9,13,18-19H,3,5-6H2,1-2H3
InChIKeyXERHNSPLJOWKSO-UHFFFAOYSA-N
XLogP4.71
TPSA92.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.41
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of cyclobutyl 5-cyano-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-6-(trifluoromethyl)-3,4-dihydropyridine-3-carboxylate?
The IUPAC name of cyclobutyl 5-cyano-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-6-(trifluoromethyl)-3,4-dihydropyridine-3-carboxylate (CID 91573821) is cyclobutyl 5-cyano-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-6-(trifluoromethyl)-3,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for cyclobutyl 5-cyano-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-6-(trifluoromethyl)-3,4-dihydropyridine-3-carboxylate?
The canonical SMILES for cyclobutyl 5-cyano-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-6-(trifluoromethyl)-3,4-dihydropyridine-3-carboxylate is CC1=NC(C(F)(F)F)=C(C#N)C(c2cccc3c(=O)cc(C)oc23)C1C(=O)OC1CCC1.
What is the InChIKey of cyclobutyl 5-cyano-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-6-(trifluoromethyl)-3,4-dihydropyridine-3-carboxylate?
The InChIKey is XERHNSPLJOWKSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O4/c1-11-9-17(29)14-7-4-8-15(20(14)31-11)19-16(10-27)21(23(24,25)26)28-12(2)18(19)22(30)32-13-5-3-6-13/h4,7-9,13,18-19H,3,5-6H2,1-2H3.
What are the key properties of cyclobutyl 5-cyano-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-6-(trifluoromethyl)-3,4-dihydropyridine-3-carboxylate?
cyclobutyl 5-cyano-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-6-(trifluoromethyl)-3,4-dihydropyridine-3-carboxylate has a molecular weight of 444.41 g/mol, XLogP of 4.71, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl 5-cyano-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-6-(trifluoromethyl)-3,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 91573821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).