tert-butyl 3-cyano-6-methyl-2-(2-methylpropyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate

C23H27F3N2O2 — CID 90811454

IUPACtert-butyl 3-cyano-6-methyl-2-(2-methylpropyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)C(c2ccc(C(F)(F)F)cc2)C(C#N)C(CC(C)C)=N1
InChIInChI=1S/C23H27F3N2O2/c1-13(2)11-18-17(12-27)20(15-7-9-16(10-8-15)23(24,25)26)19(14(3)28-18)21(29)30-22(4,5)6/h7-10,13,17,20H,11H2,1-6H3
InChIKeyHRMXLDXPLAEMMT-UHFFFAOYSA-N
MW420.48 g/mol
LogP6.05
Rot. Bonds4

About tert-butyl 3-cyano-6-methyl-2-(2-methylpropyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate

tert-butyl 3-cyano-6-methyl-2-(2-methylpropyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate (PubChem CID 90811454) has the molecular formula C23H27F3N2O2 and a molecular weight of 420.48 g/mol. Its IUPAC name is tert-butyl 3-cyano-6-methyl-2-(2-methylpropyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-cyano-6-methyl-2-(2-methylpropyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
PubChem CID90811454
Molecular FormulaC23H27F3N2O2
Molecular Weight420.48 g/mol
Exact Mass420.20
IUPAC Nametert-butyl 3-cyano-6-methyl-2-(2-methylpropyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)C(c2ccc(C(F)(F)F)cc2)C(C#N)C(CC(C)C)=N1
InChIInChI=1S/C23H27F3N2O2/c1-13(2)11-18-17(12-27)20(15-7-9-16(10-8-15)23(24,25)26)19(14(3)28-18)21(29)30-22(4,5)6/h7-10,13,17,20H,11H2,1-6H3
InChIKeyHRMXLDXPLAEMMT-UHFFFAOYSA-N
XLogP6.05
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.48
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyano-6-methyl-2-(2-methylpropyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of tert-butyl 3-cyano-6-methyl-2-(2-methylpropyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate (CID 90811454) is tert-butyl 3-cyano-6-methyl-2-(2-methylpropyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-cyano-6-methyl-2-(2-methylpropyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for tert-butyl 3-cyano-6-methyl-2-(2-methylpropyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate is CC1=C(C(=O)OC(C)(C)C)C(c2ccc(C(F)(F)F)cc2)C(C#N)C(CC(C)C)=N1.
What is the InChIKey of tert-butyl 3-cyano-6-methyl-2-(2-methylpropyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
The InChIKey is HRMXLDXPLAEMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O2/c1-13(2)11-18-17(12-27)20(15-7-9-16(10-8-15)23(24,25)26)19(14(3)28-18)21(29)30-22(4,5)6/h7-10,13,17,20H,11H2,1-6H3.
What are the key properties of tert-butyl 3-cyano-6-methyl-2-(2-methylpropyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate?
tert-butyl 3-cyano-6-methyl-2-(2-methylpropyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate has a molecular weight of 420.48 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-cyano-6-methyl-2-(2-methylpropyl)-4-[4-(trifluoromethyl)phenyl]-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 90811454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).