N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide

C14H18F3N3O2 — CID 59891418

IUPACN-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21
InChIInChI=1S/C14H18F3N3O2/c1-13(2,3)10(19-12(22)14(15,16)17)11(21)20-8(6-18)4-7-5-9(7)20/h7-10H,4-5H2,1-3H3,(H,19,22)/t7-,8+,9+,10-/m1/s1
InChIKeyIGWGPNLKOWCPGW-XFWSIPNHSA-N
MW317.31 g/mol
LogP1.59
Rot. Bonds2

About N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide

N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 59891418) has the molecular formula C14H18F3N3O2 and a molecular weight of 317.31 g/mol. Its IUPAC name is N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide
PubChem CID59891418
Molecular FormulaC14H18F3N3O2
Molecular Weight317.31 g/mol
Exact Mass317.14
IUPAC NameN-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide
SMILESCC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21
InChIInChI=1S/C14H18F3N3O2/c1-13(2,3)10(19-12(22)14(15,16)17)11(21)20-8(6-18)4-7-5-9(7)20/h7-10H,4-5H2,1-3H3,(H,19,22)/t7-,8+,9+,10-/m1/s1
InChIKeyIGWGPNLKOWCPGW-XFWSIPNHSA-N
XLogP1.59
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.31
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide (CID 59891418) is N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide is CC(C)(C)[C@H](NC(=O)C(F)(F)F)C(=O)N1[C@H](C#N)C[C@@H]2C[C@@H]21.
What is the InChIKey of N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is IGWGPNLKOWCPGW-XFWSIPNHSA-N. The full InChI is InChI=1S/C14H18F3N3O2/c1-13(2,3)10(19-12(22)14(15,16)17)11(21)20-8(6-18)4-7-5-9(7)20/h7-10H,4-5H2,1-3H3,(H,19,22)/t7-,8+,9+,10-/m1/s1.
What are the key properties of N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide?
N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 317.31 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(1S,3S,5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3,3-dimethyl-1-oxobutan-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 59891418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).