(1R,3S,5R)-N-[(E)-2-fluoro-3-phenylbut-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid

C18H20F4N2O3 — CID 175706363

IUPAC(1R,3S,5R)-N-[(E)-2-fluoro-3-phenylbut-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESC/C(=C(\F)CNC(=O)[C@@H]1C[C@H]2C[C@H]2N1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19FN2O.C2HF3O2/c1-10(11-5-3-2-4-6-11)13(17)9-18-16(20)15-8-12-7-14(12)19-15;3-2(4,5)1(6)7/h2-6,12,14-15,19H,7-9H2,1H3,(H,18,20);(H,6,7)/b13-10+;/t12-,14-,15+;/m1./s1
InChIKeyCBJZFWLOZPGLEM-ZNOLJEAWSA-N
MW388.36 g/mol
LogP2.89
Rot. Bonds4

About (1R,3S,5R)-N-[(E)-2-fluoro-3-phenylbut-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid

(1R,3S,5R)-N-[(E)-2-fluoro-3-phenylbut-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 175706363) has the molecular formula C18H20F4N2O3 and a molecular weight of 388.36 g/mol. Its IUPAC name is (1R,3S,5R)-N-[(E)-2-fluoro-3-phenylbut-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1R,3S,5R)-N-[(E)-2-fluoro-3-phenylbut-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID175706363
Molecular FormulaC18H20F4N2O3
Molecular Weight388.36 g/mol
Exact Mass388.14
IUPAC Name(1R,3S,5R)-N-[(E)-2-fluoro-3-phenylbut-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESC/C(=C(\F)CNC(=O)[C@@H]1C[C@H]2C[C@H]2N1)c1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H19FN2O.C2HF3O2/c1-10(11-5-3-2-4-6-11)13(17)9-18-16(20)15-8-12-7-14(12)19-15;3-2(4,5)1(6)7/h2-6,12,14-15,19H,7-9H2,1H3,(H,18,20);(H,6,7)/b13-10+;/t12-,14-,15+;/m1./s1
InChIKeyCBJZFWLOZPGLEM-ZNOLJEAWSA-N
XLogP2.89
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.36
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-N-[(E)-2-fluoro-3-phenylbut-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (1R,3S,5R)-N-[(E)-2-fluoro-3-phenylbut-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid (CID 175706363) is (1R,3S,5R)-N-[(E)-2-fluoro-3-phenylbut-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1R,3S,5R)-N-[(E)-2-fluoro-3-phenylbut-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1R,3S,5R)-N-[(E)-2-fluoro-3-phenylbut-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid is C/C(=C(\F)CNC(=O)[C@@H]1C[C@H]2C[C@H]2N1)c1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of (1R,3S,5R)-N-[(E)-2-fluoro-3-phenylbut-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is CBJZFWLOZPGLEM-ZNOLJEAWSA-N. The full InChI is InChI=1S/C16H19FN2O.C2HF3O2/c1-10(11-5-3-2-4-6-11)13(17)9-18-16(20)15-8-12-7-14(12)19-15;3-2(4,5)1(6)7/h2-6,12,14-15,19H,7-9H2,1H3,(H,18,20);(H,6,7)/b13-10+;/t12-,14-,15+;/m1./s1.
What are the key properties of (1R,3S,5R)-N-[(E)-2-fluoro-3-phenylbut-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid?
(1R,3S,5R)-N-[(E)-2-fluoro-3-phenylbut-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 388.36 g/mol, XLogP of 2.89, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-N-[(E)-2-fluoro-3-phenylbut-2-enyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175706363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).