2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-6,7-dihydroindazole;2,2,2-trifluoroethyl 2-[ethyl(2-methylpropyl)amino]-2-oxoacetate

C27H43F3N4O3 — CID 169114169

IUPAC2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-6,7-dihydroindazole;2,2,2-trifluoroethyl 2-[ethyl(2-methylpropyl)amino]-2-oxoacetate
SMILESCCN(CC(C)C)C(=O)C(=O)OCC(F)(F)F.CN1C(C)(C)CC(n2cc3c(n2)CCC=C3)CC1(C)C
InChIInChI=1S/C17H27N3.C10H16F3NO3/c1-16(2)10-14(11-17(3,4)19(16)5)20-12-13-8-6-7-9-15(13)18-20;1-4-14(5-7(2)3)8(15)9(16)17-6-10(11,12)13/h6,8,12,14H,7,9-11H2,1-5H3;7H,4-6H2,1-3H3
InChIKeyMCEXXFGZZXIBKN-UHFFFAOYSA-N
MW528.66 g/mol
LogP5.26
Rot. Bonds5

About 2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-6,7-dihydroindazole;2,2,2-trifluoroethyl 2-[ethyl(2-methylpropyl)amino]-2-oxoacetate

2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-6,7-dihydroindazole;2,2,2-trifluoroethyl 2-[ethyl(2-methylpropyl)amino]-2-oxoacetate (PubChem CID 169114169) has the molecular formula C27H43F3N4O3 and a molecular weight of 528.66 g/mol. Its IUPAC name is 2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-6,7-dihydroindazole;2,2,2-trifluoroethyl 2-[ethyl(2-methylpropyl)amino]-2-oxoacetate.

Molecular Properties

Compound Name2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-6,7-dihydroindazole;2,2,2-trifluoroethyl 2-[ethyl(2-methylpropyl)amino]-2-oxoacetate
PubChem CID169114169
Molecular FormulaC27H43F3N4O3
Molecular Weight528.66 g/mol
Exact Mass528.33
IUPAC Name2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-6,7-dihydroindazole;2,2,2-trifluoroethyl 2-[ethyl(2-methylpropyl)amino]-2-oxoacetate
SMILESCCN(CC(C)C)C(=O)C(=O)OCC(F)(F)F.CN1C(C)(C)CC(n2cc3c(n2)CCC=C3)CC1(C)C
InChIInChI=1S/C17H27N3.C10H16F3NO3/c1-16(2)10-14(11-17(3,4)19(16)5)20-12-13-8-6-7-9-15(13)18-20;1-4-14(5-7(2)3)8(15)9(16)17-6-10(11,12)13/h6,8,12,14H,7,9-11H2,1-5H3;7H,4-6H2,1-3H3
InChIKeyMCEXXFGZZXIBKN-UHFFFAOYSA-N
XLogP5.26
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.66
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-6,7-dihydroindazole;2,2,2-trifluoroethyl 2-[ethyl(2-methylpropyl)amino]-2-oxoacetate?
The IUPAC name of 2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-6,7-dihydroindazole;2,2,2-trifluoroethyl 2-[ethyl(2-methylpropyl)amino]-2-oxoacetate (CID 169114169) is 2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-6,7-dihydroindazole;2,2,2-trifluoroethyl 2-[ethyl(2-methylpropyl)amino]-2-oxoacetate.
What is the SMILES notation for 2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-6,7-dihydroindazole;2,2,2-trifluoroethyl 2-[ethyl(2-methylpropyl)amino]-2-oxoacetate?
The canonical SMILES for 2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-6,7-dihydroindazole;2,2,2-trifluoroethyl 2-[ethyl(2-methylpropyl)amino]-2-oxoacetate is CCN(CC(C)C)C(=O)C(=O)OCC(F)(F)F.CN1C(C)(C)CC(n2cc3c(n2)CCC=C3)CC1(C)C.
What is the InChIKey of 2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-6,7-dihydroindazole;2,2,2-trifluoroethyl 2-[ethyl(2-methylpropyl)amino]-2-oxoacetate?
The InChIKey is MCEXXFGZZXIBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3.C10H16F3NO3/c1-16(2)10-14(11-17(3,4)19(16)5)20-12-13-8-6-7-9-15(13)18-20;1-4-14(5-7(2)3)8(15)9(16)17-6-10(11,12)13/h6,8,12,14H,7,9-11H2,1-5H3;7H,4-6H2,1-3H3.
What are the key properties of 2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-6,7-dihydroindazole;2,2,2-trifluoroethyl 2-[ethyl(2-methylpropyl)amino]-2-oxoacetate?
2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-6,7-dihydroindazole;2,2,2-trifluoroethyl 2-[ethyl(2-methylpropyl)amino]-2-oxoacetate has a molecular weight of 528.66 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,2,6,6-pentamethylpiperidin-4-yl)-6,7-dihydroindazole;2,2,2-trifluoroethyl 2-[ethyl(2-methylpropyl)amino]-2-oxoacetate is sourced from PubChem (CID 169114169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).