3-[5-ethylsulfinyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]-3-azabicyclo[3.1.0]hexane-1-carbonitrile

C18H19F3N2O3S — CID 126698754

IUPAC3-[5-ethylsulfinyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]-3-azabicyclo[3.1.0]hexane-1-carbonitrile
SMILESCCS(=O)c1ccc(O[C@H](C)C(F)(F)F)c(C(=O)N2CC3CC3(C#N)C2)c1
InChIInChI=1S/C18H19F3N2O3S/c1-3-27(25)13-4-5-15(26-11(2)18(19,20)21)14(6-13)16(24)23-8-12-7-17(12,9-22)10-23/h4-6,11-12H,3,7-8,10H2,1-2H3/t11-,12?,17?,27?/m1/s1
InChIKeyAGNJDNQXROQWSN-GNMLMJQZSA-N
MW400.42 g/mol
LogP3.13
Rot. Bonds5

About 3-[5-ethylsulfinyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]-3-azabicyclo[3.1.0]hexane-1-carbonitrile

3-[5-ethylsulfinyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]-3-azabicyclo[3.1.0]hexane-1-carbonitrile (PubChem CID 126698754) has the molecular formula C18H19F3N2O3S and a molecular weight of 400.42 g/mol. Its IUPAC name is 3-[5-ethylsulfinyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]-3-azabicyclo[3.1.0]hexane-1-carbonitrile.

Molecular Properties

Compound Name3-[5-ethylsulfinyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]-3-azabicyclo[3.1.0]hexane-1-carbonitrile
PubChem CID126698754
Molecular FormulaC18H19F3N2O3S
Molecular Weight400.42 g/mol
Exact Mass400.11
IUPAC Name3-[5-ethylsulfinyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]-3-azabicyclo[3.1.0]hexane-1-carbonitrile
SMILESCCS(=O)c1ccc(O[C@H](C)C(F)(F)F)c(C(=O)N2CC3CC3(C#N)C2)c1
InChIInChI=1S/C18H19F3N2O3S/c1-3-27(25)13-4-5-15(26-11(2)18(19,20)21)14(6-13)16(24)23-8-12-7-17(12,9-22)10-23/h4-6,11-12H,3,7-8,10H2,1-2H3/t11-,12?,17?,27?/m1/s1
InChIKeyAGNJDNQXROQWSN-GNMLMJQZSA-N
XLogP3.13
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-ethylsulfinyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]-3-azabicyclo[3.1.0]hexane-1-carbonitrile?
The IUPAC name of 3-[5-ethylsulfinyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]-3-azabicyclo[3.1.0]hexane-1-carbonitrile (CID 126698754) is 3-[5-ethylsulfinyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]-3-azabicyclo[3.1.0]hexane-1-carbonitrile.
What is the SMILES notation for 3-[5-ethylsulfinyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]-3-azabicyclo[3.1.0]hexane-1-carbonitrile?
The canonical SMILES for 3-[5-ethylsulfinyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]-3-azabicyclo[3.1.0]hexane-1-carbonitrile is CCS(=O)c1ccc(O[C@H](C)C(F)(F)F)c(C(=O)N2CC3CC3(C#N)C2)c1.
What is the InChIKey of 3-[5-ethylsulfinyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]-3-azabicyclo[3.1.0]hexane-1-carbonitrile?
The InChIKey is AGNJDNQXROQWSN-GNMLMJQZSA-N. The full InChI is InChI=1S/C18H19F3N2O3S/c1-3-27(25)13-4-5-15(26-11(2)18(19,20)21)14(6-13)16(24)23-8-12-7-17(12,9-22)10-23/h4-6,11-12H,3,7-8,10H2,1-2H3/t11-,12?,17?,27?/m1/s1.
What are the key properties of 3-[5-ethylsulfinyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]-3-azabicyclo[3.1.0]hexane-1-carbonitrile?
3-[5-ethylsulfinyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]-3-azabicyclo[3.1.0]hexane-1-carbonitrile has a molecular weight of 400.42 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-ethylsulfinyl-2-[(2R)-1,1,1-trifluoropropan-2-yl]oxybenzoyl]-3-azabicyclo[3.1.0]hexane-1-carbonitrile is sourced from PubChem (CID 126698754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).