2-[1-[4-methyl-3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one

C20H21F3N2O3 — CID 156825699

IUPAC2-[1-[4-methyl-3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
SMILESCc1ccc(C23CC2CN(C(=O)C2CC4(COC(=O)N4)C2)C3)cc1C(F)(F)F
InChIInChI=1S/C20H21F3N2O3/c1-11-2-3-13(4-15(11)20(21,22)23)19-7-14(19)8-25(9-19)16(26)12-5-18(6-12)10-28-17(27)24-18/h2-4,12,14H,5-10H2,1H3,(H,24,27)
InChIKeyIMAIJBWDWPXNQB-UHFFFAOYSA-N
MW394.39 g/mol
LogP3.00
Rot. Bonds2

About 2-[1-[4-methyl-3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one

2-[1-[4-methyl-3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one (PubChem CID 156825699) has the molecular formula C20H21F3N2O3 and a molecular weight of 394.39 g/mol. Its IUPAC name is 2-[1-[4-methyl-3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[1-[4-methyl-3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
PubChem CID156825699
Molecular FormulaC20H21F3N2O3
Molecular Weight394.39 g/mol
Exact Mass394.15
IUPAC Name2-[1-[4-methyl-3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
SMILESCc1ccc(C23CC2CN(C(=O)C2CC4(COC(=O)N4)C2)C3)cc1C(F)(F)F
InChIInChI=1S/C20H21F3N2O3/c1-11-2-3-13(4-15(11)20(21,22)23)19-7-14(19)8-25(9-19)16(26)12-5-18(6-12)10-28-17(27)24-18/h2-4,12,14H,5-10H2,1H3,(H,24,27)
InChIKeyIMAIJBWDWPXNQB-UHFFFAOYSA-N
XLogP3.00
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 ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-[6-[4-(trifluoromethyl)phenyl]-3-azabicyclo[4.1.0]heptane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 161305912
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-[3-[(2,3-difluoro-4-methylphenyl)methoxy]azetidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 130475895
2-[3-[[2,3-difluoro-4-(trifluoromethyl)phenyl]methoxy]azetidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 130475879
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-[4-(2-methylphenyl)piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 166173688
3-[1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-5,7-dimethyl-1H-pyrrolo[3,2-c]pyridin-4-one
CID 155372612
N-[3-[1-[3-methyl-4-(trifluoromethoxy)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]cyclobutyl]formamide
CID 166718017
2-[6-(3-cyclopropylphenyl)-2-azaspiro[3.3]heptane-2-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 166173664
2-[4-(2,4-difluoro-3-methylphenyl)piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 156864405
2-[4-[[2-fluoro-4-(trifluoromethyl)phenoxy]methyl]piperidine-1-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one
CID 130475869

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-methyl-3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The IUPAC name of 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) is 2-[1-[4-methyl-3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[1-[4-methyl-3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[1-[4-methyl-3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one is Cc1ccc(C23CC2CN(C(=O)C2CC4(COC(=O)N4)C2)C3)cc1C(F)(F)F.
What is the InChIKey of 2-[1-[4-methyl-3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
The InChIKey is IMAIJBWDWPXNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O3/c1-11-2-3-13(4-15(11)20(21,22)23)19-7-14(19)8-25(9-19)16(26)12-5-18(6-12)10-28-17(27)24-18/h2-4,12,14H,5-10H2,1H3,(H,24,27).
What are the key properties of 2-[1-[4-methyl-3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one?
2-[1-[4-methyl-3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one has a molecular weight of 394.39 g/mol, XLogP of 3.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[4-methyl-3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-7-oxa-5-azaspiro[3.4]octan-6-one is sourced from PubChem (CID 156825699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).