tert-butyl 3-cyclohexyl-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate

C23H29F3N2O2 — CID 70546871

IUPACtert-butyl 3-cyclohexyl-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)C(c2ccc(C(F)(F)F)cc2)C(C2CCCCC2)=NN1
InChIInChI=1S/C23H29F3N2O2/c1-14-18(21(29)30-22(2,3)4)19(15-10-12-17(13-11-15)23(24,25)26)20(28-27-14)16-8-6-5-7-9-16/h10-13,16,19,27H,5-9H2,1-4H3
InChIKeyFCTZKLNBWBHLGG-UHFFFAOYSA-N
MW422.49 g/mol
LogP5.94
Rot. Bonds3

About tert-butyl 3-cyclohexyl-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate

tert-butyl 3-cyclohexyl-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate (PubChem CID 70546871) has the molecular formula C23H29F3N2O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is tert-butyl 3-cyclohexyl-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-cyclohexyl-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate
PubChem CID70546871
Molecular FormulaC23H29F3N2O2
Molecular Weight422.49 g/mol
Exact Mass422.22
IUPAC Nametert-butyl 3-cyclohexyl-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)C(c2ccc(C(F)(F)F)cc2)C(C2CCCCC2)=NN1
InChIInChI=1S/C23H29F3N2O2/c1-14-18(21(29)30-22(2,3)4)19(15-10-12-17(13-11-15)23(24,25)26)20(28-27-14)16-8-6-5-7-9-16/h10-13,16,19,27H,5-9H2,1-4H3
InChIKeyFCTZKLNBWBHLGG-UHFFFAOYSA-N
XLogP5.94
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.49
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyclohexyl-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate?
The IUPAC name of tert-butyl 3-cyclohexyl-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate (CID 70546871) is tert-butyl 3-cyclohexyl-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate.
What is the SMILES notation for tert-butyl 3-cyclohexyl-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate?
The canonical SMILES for tert-butyl 3-cyclohexyl-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate is CC1=C(C(=O)OC(C)(C)C)C(c2ccc(C(F)(F)F)cc2)C(C2CCCCC2)=NN1.
What is the InChIKey of tert-butyl 3-cyclohexyl-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate?
The InChIKey is FCTZKLNBWBHLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N2O2/c1-14-18(21(29)30-22(2,3)4)19(15-10-12-17(13-11-15)23(24,25)26)20(28-27-14)16-8-6-5-7-9-16/h10-13,16,19,27H,5-9H2,1-4H3.
What are the key properties of tert-butyl 3-cyclohexyl-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate?
tert-butyl 3-cyclohexyl-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate has a molecular weight of 422.49 g/mol, XLogP of 5.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-cyclohexyl-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate is sourced from PubChem (CID 70546871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).