2-[6-[4-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one

C20H21F3N2O3 — CID 161305912

IUPAC2-[6-[4-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
SMILESO=C1NC2(CO1)CC(C(=O)N1CCC3(c4ccc(C(F)(F)F)cc4)CC3C1)C2
InChIInChI=1S/C20H21F3N2O3/c21-20(22,23)14-3-1-13(2-4-14)19-5-6-25(10-15(19)9-19)16(26)12-7-18(8-12)11-28-17(27)24-18/h1-4,12,15H,5-11H2,(H,24,27)
InChIKeyVIFXZBIAYNLBCK-UHFFFAOYSA-N
MW394.39 g/mol
LogP3.08
Rot. Bonds2

About 2-[6-[4-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one

2-[6-[4-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one (PubChem CID 161305912) has the molecular formula C20H21F3N2O3 and a molecular weight of 394.39 g/mol. Its IUPAC name is 2-[6-[4-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[6-[4-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
PubChem CID161305912
Molecular FormulaC20H21F3N2O3
Molecular Weight394.39 g/mol
Exact Mass394.15
IUPAC Name2-[6-[4-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
SMILESO=C1NC2(CO1)CC(C(=O)N1CCC3(c4ccc(C(F)(F)F)cc4)CC3C1)C2
InChIInChI=1S/C20H21F3N2O3/c21-20(22,23)14-3-1-13(2-4-14)19-5-6-25(10-15(19)9-19)16(26)12-7-18(8-12)11-28-17(27)24-18/h1-4,12,15H,5-11H2,(H,24,27)
InChIKeyVIFXZBIAYNLBCK-UHFFFAOYSA-N
XLogP3.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1S,6R)-6-[4-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 159143367
2-[1-[4-methyl-3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 156825699
2-[6-[4-(trifluoromethyl)phenyl]-2-azaspiro[3.4]octane-2-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 163506930
2-[1-(3-fluoro-4-methylphenyl)-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 156825667
2-[(6R)-6-[3-(trifluoromethoxy)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-5-azaspiro[3.4]octan-6-one
CID 156825643
2-[4-[[2-fluoro-4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 130475869
2-[4-(3-cyclobutylphenyl)piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 163925345
2-[2-(6-tert-butyl-2-pyridinyl)-7-azaspiro[3.5]nonane-7-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 163954486
2-[4-(2-methylphenyl)piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 166173688
2-[4-(2,4-difluoro-3-methylphenyl)piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 156864405
2-[(1S,5R,6S)-6-(3-tert-butylphenyl)-1-methyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 156825652
2-[(3S,4S)-3-methyl-4-(3-phenylphenyl)piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 156864312

Frequently Asked Questions

What is the IUPAC name of 2-[6-[4-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The IUPAC name of 2-[6-[4-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one (CID 161305912) is 2-[6-[4-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[6-[4-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[6-[4-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one is O=C1NC2(CO1)CC(C(=O)N1CCC3(c4ccc(C(F)(F)F)cc4)CC3C1)C2.
What is the InChIKey of 2-[6-[4-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The InChIKey is VIFXZBIAYNLBCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O3/c21-20(22,23)14-3-1-13(2-4-14)19-5-6-25(10-15(19)9-19)16(26)12-7-18(8-12)11-28-17(27)24-18/h1-4,12,15H,5-11H2,(H,24,27).
What are the key properties of 2-[6-[4-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
2-[6-[4-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one has a molecular weight of 394.39 g/mol, XLogP of 3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[4-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one is sourced from PubChem (CID 161305912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).