N-[(1S,5R)-3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide

C16H17F3N2O — CID 155344352

IUPACN-[(1S,5R)-3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide
SMILESC=CC(=O)NC1[C@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@@H]12
InChIInChI=1S/C16H17F3N2O/c1-2-14(22)20-15-12-8-21(9-13(12)15)7-10-4-3-5-11(6-10)16(17,18)19/h2-6,12-13,15H,1,7-9H2,(H,20,22)/t12-,13+,15?
InChIKeyZHHXQCLZKOFEIM-NNQSOWQGSA-N
MW310.32 g/mol
LogP2.44
Rot. Bonds4

About N-[(1S,5R)-3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide

N-[(1S,5R)-3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide (PubChem CID 155344352) has the molecular formula C16H17F3N2O and a molecular weight of 310.32 g/mol. Its IUPAC name is N-[(1S,5R)-3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(1S,5R)-3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide
PubChem CID155344352
Molecular FormulaC16H17F3N2O
Molecular Weight310.32 g/mol
Exact Mass310.13
IUPAC NameN-[(1S,5R)-3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide
SMILESC=CC(=O)NC1[C@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@@H]12
InChIInChI=1S/C16H17F3N2O/c1-2-14(22)20-15-12-8-21(9-13(12)15)7-10-4-3-5-11(6-10)16(17,18)19/h2-6,12-13,15H,1,7-9H2,(H,20,22)/t12-,13+,15?
InChIKeyZHHXQCLZKOFEIM-NNQSOWQGSA-N
XLogP2.44
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5R)-3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide?
The IUPAC name of N-[(1S,5R)-3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide (CID 155344352) is N-[(1S,5R)-3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide.
What is the SMILES notation for N-[(1S,5R)-3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide?
The canonical SMILES for N-[(1S,5R)-3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide is C=CC(=O)NC1[C@H]2CN(Cc3cccc(C(F)(F)F)c3)C[C@@H]12.
What is the InChIKey of N-[(1S,5R)-3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide?
The InChIKey is ZHHXQCLZKOFEIM-NNQSOWQGSA-N. The full InChI is InChI=1S/C16H17F3N2O/c1-2-14(22)20-15-12-8-21(9-13(12)15)7-10-4-3-5-11(6-10)16(17,18)19/h2-6,12-13,15H,1,7-9H2,(H,20,22)/t12-,13+,15?.
What are the key properties of N-[(1S,5R)-3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide?
N-[(1S,5R)-3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide has a molecular weight of 310.32 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5R)-3-[[3-(trifluoromethyl)phenyl]methyl]-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide is sourced from PubChem (CID 155344352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).