2-[2-(tert-butylamino)-2-oxoethyl]-N-[3-(difluoromethoxy)-5-fluorophenyl]-2-azaspiro[3.3]heptane-6-carboxamide

C20H26F3N3O3 — CID 169216534

IUPAC2-[2-(tert-butylamino)-2-oxoethyl]-N-[3-(difluoromethoxy)-5-fluorophenyl]-2-azaspiro[3.3]heptane-6-carboxamide
SMILESCC(C)(C)NC(=O)CN1CC2(CC(C(=O)Nc3cc(F)cc(OC(F)F)c3)C2)C1
InChIInChI=1S/C20H26F3N3O3/c1-19(2,3)25-16(27)9-26-10-20(11-26)7-12(8-20)17(28)24-14-4-13(21)5-15(6-14)29-18(22)23/h4-6,12,18H,7-11H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyLTQBIHCDYUXOTH-UHFFFAOYSA-N
MW413.44 g/mol
LogP2.99
Rot. Bonds6

About 2-[2-(tert-butylamino)-2-oxoethyl]-N-[3-(difluoromethoxy)-5-fluorophenyl]-2-azaspiro[3.3]heptane-6-carboxamide

2-[2-(tert-butylamino)-2-oxoethyl]-N-[3-(difluoromethoxy)-5-fluorophenyl]-2-azaspiro[3.3]heptane-6-carboxamide (PubChem CID 169216534) has the molecular formula C20H26F3N3O3 and a molecular weight of 413.44 g/mol. Its IUPAC name is 2-[2-(tert-butylamino)-2-oxoethyl]-N-[3-(difluoromethoxy)-5-fluorophenyl]-2-azaspiro[3.3]heptane-6-carboxamide.

Molecular Properties

Compound Name2-[2-(tert-butylamino)-2-oxoethyl]-N-[3-(difluoromethoxy)-5-fluorophenyl]-2-azaspiro[3.3]heptane-6-carboxamide
PubChem CID169216534
Molecular FormulaC20H26F3N3O3
Molecular Weight413.44 g/mol
Exact Mass413.19
IUPAC Name2-[2-(tert-butylamino)-2-oxoethyl]-N-[3-(difluoromethoxy)-5-fluorophenyl]-2-azaspiro[3.3]heptane-6-carboxamide
SMILESCC(C)(C)NC(=O)CN1CC2(CC(C(=O)Nc3cc(F)cc(OC(F)F)c3)C2)C1
InChIInChI=1S/C20H26F3N3O3/c1-19(2,3)25-16(27)9-26-10-20(11-26)7-12(8-20)17(28)24-14-4-13(21)5-15(6-14)29-18(22)23/h4-6,12,18H,7-11H2,1-3H3,(H,24,28)(H,25,27)
InChIKeyLTQBIHCDYUXOTH-UHFFFAOYSA-N
XLogP2.99
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.44
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(tert-butylamino)-2-oxoethyl]-N-[3-(difluoromethoxy)-5-fluorophenyl]-2-azaspiro[3.3]heptane-6-carboxamide?
The IUPAC name of 2-[2-(tert-butylamino)-2-oxoethyl]-N-[3-(difluoromethoxy)-5-fluorophenyl]-2-azaspiro[3.3]heptane-6-carboxamide (CID 169216534) is 2-[2-(tert-butylamino)-2-oxoethyl]-N-[3-(difluoromethoxy)-5-fluorophenyl]-2-azaspiro[3.3]heptane-6-carboxamide.
What is the SMILES notation for 2-[2-(tert-butylamino)-2-oxoethyl]-N-[3-(difluoromethoxy)-5-fluorophenyl]-2-azaspiro[3.3]heptane-6-carboxamide?
The canonical SMILES for 2-[2-(tert-butylamino)-2-oxoethyl]-N-[3-(difluoromethoxy)-5-fluorophenyl]-2-azaspiro[3.3]heptane-6-carboxamide is CC(C)(C)NC(=O)CN1CC2(CC(C(=O)Nc3cc(F)cc(OC(F)F)c3)C2)C1.
What is the InChIKey of 2-[2-(tert-butylamino)-2-oxoethyl]-N-[3-(difluoromethoxy)-5-fluorophenyl]-2-azaspiro[3.3]heptane-6-carboxamide?
The InChIKey is LTQBIHCDYUXOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3O3/c1-19(2,3)25-16(27)9-26-10-20(11-26)7-12(8-20)17(28)24-14-4-13(21)5-15(6-14)29-18(22)23/h4-6,12,18H,7-11H2,1-3H3,(H,24,28)(H,25,27).
What are the key properties of 2-[2-(tert-butylamino)-2-oxoethyl]-N-[3-(difluoromethoxy)-5-fluorophenyl]-2-azaspiro[3.3]heptane-6-carboxamide?
2-[2-(tert-butylamino)-2-oxoethyl]-N-[3-(difluoromethoxy)-5-fluorophenyl]-2-azaspiro[3.3]heptane-6-carboxamide has a molecular weight of 413.44 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(tert-butylamino)-2-oxoethyl]-N-[3-(difluoromethoxy)-5-fluorophenyl]-2-azaspiro[3.3]heptane-6-carboxamide is sourced from PubChem (CID 169216534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).