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

C23H29F3N2O2 — CID 56985405

IUPACtert-butyl 6-cyclohexyl-3-methyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate
SMILESCC1=NN=C(C2CCCCC2)C(c2ccc(C(F)(F)F)cc2)C1C(=O)OC(C)(C)C
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/h10-13,16,18-19H,5-9H2,1-4H3
InChIKeyOERKTZVQELYXSI-UHFFFAOYSA-N
MW422.49 g/mol
LogP6.16
Rot. Bonds3

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

tert-butyl 6-cyclohexyl-3-methyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate (PubChem CID 56985405) has the molecular formula C23H29F3N2O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is tert-butyl 6-cyclohexyl-3-methyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-cyclohexyl-3-methyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate
PubChem CID56985405
Molecular FormulaC23H29F3N2O2
Molecular Weight422.49 g/mol
Exact Mass422.22
IUPAC Nametert-butyl 6-cyclohexyl-3-methyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate
SMILESCC1=NN=C(C2CCCCC2)C(c2ccc(C(F)(F)F)cc2)C1C(=O)OC(C)(C)C
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/h10-13,16,18-19H,5-9H2,1-4H3
InChIKeyOERKTZVQELYXSI-UHFFFAOYSA-N
XLogP6.16
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.49
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 2-diazo-2-[4-(trifluoromethyl)phenyl]acetate
CID 74080449
Ethyl 4,6-bis(4-fluorophenyl)-2-iminocyclohex-3-ene-1-carboxylate
CID 123600669
7-(p-(1-Hydroxyimino-2,2,2-trifluoroethyl)phenyl)heptanoic acid t-butyl ester
CID 134163440
Ethyl 5,6-bis(4-fluorophenyl)-3-propan-2-yl-4,5-dihydropyridazine-4-carboxylate
CID 14461245
Methyl 4-(4-fluorophenyl)-2,6-dimethyl-5-phenyl-3,4-dihydropyridine-3-carboxylate
CID 54097491
Diethyl 6-methyl-4-[2-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3,5-dicarboxylate
CID 57007798
Ethyl 6-ethyl-3-methyl-5-[2-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate
CID 57045348
Methyl 5-acetyl-6-methyl-4-[4-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-3-carboxylate
CID 57154055
Propyl 6-(2-ethoxyethyl)-3-methyl-5-[2-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate
CID 57159119
Methyl 3-ethyl-6-methyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate
CID 57193382
Tert-butyl 3-cyclohexyl-6-methyl-4-[4-(trifluoromethyl)phenyl]-1,4-dihydropyridazine-5-carboxylate
CID 70546871
Ethyl 3-imino-5-[4-(trifluoromethyl)phenyl]pentanoate
CID 90759606

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-cyclohexyl-3-methyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate?
The IUPAC name of tert-butyl 6-cyclohexyl-3-methyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate (CID 56985405) is tert-butyl 6-cyclohexyl-3-methyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate.
What is the SMILES notation for tert-butyl 6-cyclohexyl-3-methyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate?
The canonical SMILES for tert-butyl 6-cyclohexyl-3-methyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate is CC1=NN=C(C2CCCCC2)C(c2ccc(C(F)(F)F)cc2)C1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-cyclohexyl-3-methyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate?
The InChIKey is OERKTZVQELYXSI-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/h10-13,16,18-19H,5-9H2,1-4H3.
What are the key properties of tert-butyl 6-cyclohexyl-3-methyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate?
tert-butyl 6-cyclohexyl-3-methyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate has a molecular weight of 422.49 g/mol, XLogP of 6.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-cyclohexyl-3-methyl-5-[4-(trifluoromethyl)phenyl]-4,5-dihydropyridazine-4-carboxylate is sourced from PubChem (CID 56985405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).