2-[(1S,5R)-6-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-5-azaspiro[3.4]octan-6-one

C20H21F3N2O2 — CID 166708562

IUPAC2-[(1S,5R)-6-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-5-azaspiro[3.4]octan-6-one
SMILESO=C1CCC2(CC(C(=O)N3C[C@@H]4C(c5ccc(C(F)(F)F)cc5)[C@@H]4C3)C2)N1
InChIInChI=1S/C20H21F3N2O2/c21-20(22,23)13-3-1-11(2-4-13)17-14-9-25(10-15(14)17)18(27)12-7-19(8-12)6-5-16(26)24-19/h1-4,12,14-15,17H,5-10H2,(H,24,26)/t12?,14-,15+,17?,19?
InChIKeyMTOTZMVEROEKOI-LSUWWDLSSA-N
MW378.39 g/mol
LogP2.94
Rot. Bonds2

About 2-[(1S,5R)-6-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-5-azaspiro[3.4]octan-6-one

2-[(1S,5R)-6-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-5-azaspiro[3.4]octan-6-one (PubChem CID 166708562) has the molecular formula C20H21F3N2O2 and a molecular weight of 378.39 g/mol. Its IUPAC name is 2-[(1S,5R)-6-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-5-azaspiro[3.4]octan-6-one.

Molecular Properties

Compound Name2-[(1S,5R)-6-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-5-azaspiro[3.4]octan-6-one
PubChem CID166708562
Molecular FormulaC20H21F3N2O2
Molecular Weight378.39 g/mol
Exact Mass378.16
IUPAC Name2-[(1S,5R)-6-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-5-azaspiro[3.4]octan-6-one
SMILESO=C1CCC2(CC(C(=O)N3C[C@@H]4C(c5ccc(C(F)(F)F)cc5)[C@@H]4C3)C2)N1
InChIInChI=1S/C20H21F3N2O2/c21-20(22,23)13-3-1-11(2-4-13)17-14-9-25(10-15(14)17)18(27)12-7-19(8-12)6-5-16(26)24-19/h1-4,12,14-15,17H,5-10H2,(H,24,26)/t12?,14-,15+,17?,19?
InChIKeyMTOTZMVEROEKOI-LSUWWDLSSA-N
XLogP2.94
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,5R)-6-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-5-azaspiro[3.4]octan-6-one?
The IUPAC name of 2-[(1S,5R)-6-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-5-azaspiro[3.4]octan-6-one (CID 166708562) is 2-[(1S,5R)-6-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-5-azaspiro[3.4]octan-6-one.
What is the SMILES notation for 2-[(1S,5R)-6-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-5-azaspiro[3.4]octan-6-one?
The canonical SMILES for 2-[(1S,5R)-6-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-5-azaspiro[3.4]octan-6-one is O=C1CCC2(CC(C(=O)N3C[C@@H]4C(c5ccc(C(F)(F)F)cc5)[C@@H]4C3)C2)N1.
What is the InChIKey of 2-[(1S,5R)-6-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-5-azaspiro[3.4]octan-6-one?
The InChIKey is MTOTZMVEROEKOI-LSUWWDLSSA-N. The full InChI is InChI=1S/C20H21F3N2O2/c21-20(22,23)13-3-1-11(2-4-13)17-14-9-25(10-15(14)17)18(27)12-7-19(8-12)6-5-16(26)24-19/h1-4,12,14-15,17H,5-10H2,(H,24,26)/t12?,14-,15+,17?,19?.
What are the key properties of 2-[(1S,5R)-6-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-5-azaspiro[3.4]octan-6-one?
2-[(1S,5R)-6-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-5-azaspiro[3.4]octan-6-one has a molecular weight of 378.39 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,5R)-6-[4-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexane-3-carbonyl]-5-azaspiro[3.4]octan-6-one is sourced from PubChem (CID 166708562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).