N-[(1S,5R)-3-[1-[4-(trifluoromethyl)phenyl]ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide

C17H19F3N2O — CID 155344291

IUPACN-[(1S,5R)-3-[1-[4-(trifluoromethyl)phenyl]ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide
SMILESC=CC(=O)NC1[C@H]2CN(C(C)c3ccc(C(F)(F)F)cc3)C[C@@H]12
InChIInChI=1S/C17H19F3N2O/c1-3-15(23)21-16-13-8-22(9-14(13)16)10(2)11-4-6-12(7-5-11)17(18,19)20/h3-7,10,13-14,16H,1,8-9H2,2H3,(H,21,23)/t10?,13-,14+,16?
InChIKeyJPOXOMFFKOJXMA-MWWSITIWSA-N
MW324.35 g/mol
LogP3.00
Rot. Bonds4

About N-[(1S,5R)-3-[1-[4-(trifluoromethyl)phenyl]ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide

N-[(1S,5R)-3-[1-[4-(trifluoromethyl)phenyl]ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide (PubChem CID 155344291) has the molecular formula C17H19F3N2O and a molecular weight of 324.35 g/mol. Its IUPAC name is N-[(1S,5R)-3-[1-[4-(trifluoromethyl)phenyl]ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[(1S,5R)-3-[1-[4-(trifluoromethyl)phenyl]ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide
PubChem CID155344291
Molecular FormulaC17H19F3N2O
Molecular Weight324.35 g/mol
Exact Mass324.14
IUPAC NameN-[(1S,5R)-3-[1-[4-(trifluoromethyl)phenyl]ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide
SMILESC=CC(=O)NC1[C@H]2CN(C(C)c3ccc(C(F)(F)F)cc3)C[C@@H]12
InChIInChI=1S/C17H19F3N2O/c1-3-15(23)21-16-13-8-22(9-14(13)16)10(2)11-4-6-12(7-5-11)17(18,19)20/h3-7,10,13-14,16H,1,8-9H2,2H3,(H,21,23)/t10?,13-,14+,16?
InChIKeyJPOXOMFFKOJXMA-MWWSITIWSA-N
XLogP3.00
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 53.00
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-(S)-Pyrrolidin-3-yl-N-(2-trifluoromethyl-benzyl)-isobutyramide
CID 11602095
N-(2-Cyclopropyl-benzyl)-N-(S)-pyrrolidin-3-yl-isobutyramide
CID 11687843
(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
N-Benzhydryl-2-(8-methyl-8-aza-bicyclo[3.2.1]oct-3-ylidene)-acetamide
CID 44351336
(S)-N-(2-fluoro-4-(trifluoromethyl)benzyl)-N-(pyrrolidin-3-yl)isobutyramide
CID 44578112
N-[8-(4-Methyl-benzyl)-8-aza-bicyclo[3.2.1]oct-3-yl]-acetamide
CID 648974
N-(cyclopropylmethyl)-1-[(3,5-difluorophenyl)-phenylmethyl]piperidine-4-carboxamide
CID 44528932
N-[3-(dimethylamino)-1-(4-methylphenyl)propyl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 15983570
(E)-N-[3-(dimethylamino)-1-(4-methylphenyl)propyl]-3-phenylprop-2-enamide
CID 15983686
N-(1-benzylpiperidin-4-yl)-2-methylpropanamide
CID 1530639
US10233152, Example 36
CID 129279870

Frequently Asked Questions

What is the IUPAC name of N-[(1S,5R)-3-[1-[4-(trifluoromethyl)phenyl]ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide?
The IUPAC name of N-[(1S,5R)-3-[1-[4-(trifluoromethyl)phenyl]ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide (CID 155344291) is N-[(1S,5R)-3-[1-[4-(trifluoromethyl)phenyl]ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide.
What is the SMILES notation for N-[(1S,5R)-3-[1-[4-(trifluoromethyl)phenyl]ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide?
The canonical SMILES for N-[(1S,5R)-3-[1-[4-(trifluoromethyl)phenyl]ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide is C=CC(=O)NC1[C@H]2CN(C(C)c3ccc(C(F)(F)F)cc3)C[C@@H]12.
What is the InChIKey of N-[(1S,5R)-3-[1-[4-(trifluoromethyl)phenyl]ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide?
The InChIKey is JPOXOMFFKOJXMA-MWWSITIWSA-N. The full InChI is InChI=1S/C17H19F3N2O/c1-3-15(23)21-16-13-8-22(9-14(13)16)10(2)11-4-6-12(7-5-11)17(18,19)20/h3-7,10,13-14,16H,1,8-9H2,2H3,(H,21,23)/t10?,13-,14+,16?.
What are the key properties of N-[(1S,5R)-3-[1-[4-(trifluoromethyl)phenyl]ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide?
N-[(1S,5R)-3-[1-[4-(trifluoromethyl)phenyl]ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide has a molecular weight of 324.35 g/mol, XLogP of 3.00, 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-[1-[4-(trifluoromethyl)phenyl]ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]prop-2-enamide is sourced from PubChem (CID 155344291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).