(1S,5R)-1-(1,1-difluoroethyl)-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

C18H25F5N2O4 — CID 165179482

IUPAC(1S,5R)-1-(1,1-difluoroethyl)-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC(C)(C)C(NC(=O)C(F)(F)F)C(=O)N1C[C@@H]2C(C)(C)[C@]2(C(C)(F)F)C1C(=O)O
InChIInChI=1S/C18H25F5N2O4/c1-14(2,3)9(24-13(29)18(21,22)23)11(26)25-7-8-15(4,5)17(8,16(6,19)20)10(25)12(27)28/h8-10H,7H2,1-6H3,(H,24,29)(H,27,28)/t8-,9?,10?,17-/m1/s1
InChIKeyKSISGBYXSSMWID-HUVZKDFPSA-N
MW428.40 g/mol
LogP2.67
Rot. Bonds4

About (1S,5R)-1-(1,1-difluoroethyl)-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

(1S,5R)-1-(1,1-difluoroethyl)-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 165179482) has the molecular formula C18H25F5N2O4 and a molecular weight of 428.40 g/mol. Its IUPAC name is (1S,5R)-1-(1,1-difluoroethyl)-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-1-(1,1-difluoroethyl)-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
PubChem CID165179482
Molecular FormulaC18H25F5N2O4
Molecular Weight428.40 g/mol
Exact Mass428.17
IUPAC Name(1S,5R)-1-(1,1-difluoroethyl)-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
SMILESCC(C)(C)C(NC(=O)C(F)(F)F)C(=O)N1C[C@@H]2C(C)(C)[C@]2(C(C)(F)F)C1C(=O)O
InChIInChI=1S/C18H25F5N2O4/c1-14(2,3)9(24-13(29)18(21,22)23)11(26)25-7-8-15(4,5)17(8,16(6,19)20)10(25)12(27)28/h8-10H,7H2,1-6H3,(H,24,29)(H,27,28)/t8-,9?,10?,17-/m1/s1
InChIKeyKSISGBYXSSMWID-HUVZKDFPSA-N
XLogP2.67
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.40
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,5R)-1-(1,1-difluoroethyl)-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-1-(1,1-difluoroethyl)-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The IUPAC name of (1S,5R)-1-(1,1-difluoroethyl)-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 165179482) is (1S,5R)-1-(1,1-difluoroethyl)-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.
What is the SMILES notation for (1S,5R)-1-(1,1-difluoroethyl)-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The canonical SMILES for (1S,5R)-1-(1,1-difluoroethyl)-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is CC(C)(C)C(NC(=O)C(F)(F)F)C(=O)N1C[C@@H]2C(C)(C)[C@]2(C(C)(F)F)C1C(=O)O.
What is the InChIKey of (1S,5R)-1-(1,1-difluoroethyl)-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
The InChIKey is KSISGBYXSSMWID-HUVZKDFPSA-N. The full InChI is InChI=1S/C18H25F5N2O4/c1-14(2,3)9(24-13(29)18(21,22)23)11(26)25-7-8-15(4,5)17(8,16(6,19)20)10(25)12(27)28/h8-10H,7H2,1-6H3,(H,24,29)(H,27,28)/t8-,9?,10?,17-/m1/s1.
What are the key properties of (1S,5R)-1-(1,1-difluoroethyl)-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?
(1S,5R)-1-(1,1-difluoroethyl)-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 428.40 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-1-(1,1-difluoroethyl)-3-[3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 165179482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).