1-[(1S,5R)-6-[[3-(trifluoromethyl)phenyl]methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one

C16H17F3N2O — CID 155344486

IUPAC1-[(1S,5R)-6-[[3-(trifluoromethyl)phenyl]methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H]2C(NCc3cccc(C(F)(F)F)c3)[C@@H]2C1
InChIInChI=1S/C16H17F3N2O/c1-2-14(22)21-8-12-13(9-21)15(12)20-7-10-4-3-5-11(6-10)16(17,18)19/h2-6,12-13,15,20H,1,7-9H2/t12-,13+,15?
InChIKeyPPLWWPXIBZSQKZ-NNQSOWQGSA-N
MW310.32 g/mol
LogP2.44
Rot. Bonds4

About 1-[(1S,5R)-6-[[3-(trifluoromethyl)phenyl]methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one

1-[(1S,5R)-6-[[3-(trifluoromethyl)phenyl]methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one (PubChem CID 155344486) has the molecular formula C16H17F3N2O and a molecular weight of 310.32 g/mol. Its IUPAC name is 1-[(1S,5R)-6-[[3-(trifluoromethyl)phenyl]methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(1S,5R)-6-[[3-(trifluoromethyl)phenyl]methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one
PubChem CID155344486
Molecular FormulaC16H17F3N2O
Molecular Weight310.32 g/mol
Exact Mass310.13
IUPAC Name1-[(1S,5R)-6-[[3-(trifluoromethyl)phenyl]methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one
SMILESC=CC(=O)N1C[C@@H]2C(NCc3cccc(C(F)(F)F)c3)[C@@H]2C1
InChIInChI=1S/C16H17F3N2O/c1-2-14(22)21-8-12-13(9-21)15(12)20-7-10-4-3-5-11(6-10)16(17,18)19/h2-6,12-13,15,20H,1,7-9H2/t12-,13+,15?
InChIKeyPPLWWPXIBZSQKZ-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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Related Compounds

N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(trifluoromethyl)benzamide
CID 2801489
1-cyclopropyl-N-(2,3-difluorobenzyl)-6-oxo-3-piperidinecarboxamide
CID 24793923
1-cyclopropyl-N-(3-methylbenzyl)-6-oxo-3-piperidinecarboxamide
CID 24794298
(E)-N-[3-(dimethylamino)-1-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 15983688
N-[Bis-(4-fluoro-phenyl)-methyl]-2-(8-methyl-8-aza-bicyclo[3.2.1]oct-3-ylidene)-acetamide
CID 44351296
(E)-N-(1-benzylpiperidin-4-yl)-3-(3-fluorophenyl)prop-2-enamide
CID 2422607
N-[3-[4-[methyl-(2-methylcyclohexyl)amino]piperidin-1-yl]propyl]-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 6622193
1-cyclopentyl-N-[3-fluoro-5-(trifluoromethyl)benzyl]-6-oxo-3-piperidinecarboxamide
CID 24790566
N-cyclohexyl-6-oxo-1-[3-(trifluoromethyl)benzyl]-3-piperidinecarboxamide
CID 24791142
1-cyclopropyl-N-[2-fluoro-5-(trifluoromethyl)benzyl]-6-oxo-3-piperidinecarboxamide
CID 24791753
N-(cyclopropylmethyl)-1-[(3,5-difluorophenyl)-phenylmethyl]piperidine-4-carboxamide
CID 44528932
N-(1-benzylpiperidin-4-yl)-2-methylpropanamide
CID 1530639

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-6-[[3-(trifluoromethyl)phenyl]methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one?
The IUPAC name of 1-[(1S,5R)-6-[[3-(trifluoromethyl)phenyl]methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one (CID 155344486) is 1-[(1S,5R)-6-[[3-(trifluoromethyl)phenyl]methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(1S,5R)-6-[[3-(trifluoromethyl)phenyl]methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(1S,5R)-6-[[3-(trifluoromethyl)phenyl]methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one is C=CC(=O)N1C[C@@H]2C(NCc3cccc(C(F)(F)F)c3)[C@@H]2C1.
What is the InChIKey of 1-[(1S,5R)-6-[[3-(trifluoromethyl)phenyl]methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one?
The InChIKey is PPLWWPXIBZSQKZ-NNQSOWQGSA-N. The full InChI is InChI=1S/C16H17F3N2O/c1-2-14(22)21-8-12-13(9-21)15(12)20-7-10-4-3-5-11(6-10)16(17,18)19/h2-6,12-13,15,20H,1,7-9H2/t12-,13+,15?.
What are the key properties of 1-[(1S,5R)-6-[[3-(trifluoromethyl)phenyl]methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one?
1-[(1S,5R)-6-[[3-(trifluoromethyl)phenyl]methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one 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 1-[(1S,5R)-6-[[3-(trifluoromethyl)phenyl]methylamino]-3-azabicyclo[3.1.0]hexan-3-yl]prop-2-en-1-one is sourced from PubChem (CID 155344486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).