(E)-N-[2-[(1R,5S,6S)-2-oxo-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide

C22H20F3N3O2 — CID 162502071

IUPAC(E)-N-[2-[(1R,5S,6S)-2-oxo-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide
SMILESO=C(/C=C/c1cccnc1)NCC[C@H]1[C@@H]2CN(c3cccc(C(F)(F)F)c3)C(=O)[C@H]12
InChIInChI=1S/C22H20F3N3O2/c23-22(24,25)15-4-1-5-16(11-15)28-13-18-17(20(18)21(28)30)8-10-27-19(29)7-6-14-3-2-9-26-12-14/h1-7,9,11-12,17-18,20H,8,10,13H2,(H,27,29)/b7-6+/t17-,18-,20+/m0/s1
InChIKeyXKQLCBWFRWGAKU-AAOMSFKGSA-N
MW415.42 g/mol
LogP3.53
Rot. Bonds6

About (E)-N-[2-[(1R,5S,6S)-2-oxo-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[2-[(1R,5S,6S)-2-oxo-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 162502071) has the molecular formula C22H20F3N3O2 and a molecular weight of 415.42 g/mol. Its IUPAC name is (E)-N-[2-[(1R,5S,6S)-2-oxo-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-[(1R,5S,6S)-2-oxo-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide
PubChem CID162502071
Molecular FormulaC22H20F3N3O2
Molecular Weight415.42 g/mol
Exact Mass415.15
IUPAC Name(E)-N-[2-[(1R,5S,6S)-2-oxo-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide
SMILESO=C(/C=C/c1cccnc1)NCC[C@H]1[C@@H]2CN(c3cccc(C(F)(F)F)c3)C(=O)[C@H]12
InChIInChI=1S/C22H20F3N3O2/c23-22(24,25)15-4-1-5-16(11-15)28-13-18-17(20(18)21(28)30)8-10-27-19(29)7-6-14-3-2-9-26-12-14/h1-7,9,11-12,17-18,20H,8,10,13H2,(H,27,29)/b7-6+/t17-,18-,20+/m0/s1
InChIKeyXKQLCBWFRWGAKU-AAOMSFKGSA-N
XLogP3.53
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-N-[2-[(1R,5S,6S)-2-oxo-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide with MolForge

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Related Compounds

(E)-N-[2-[3-(3-fluorophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide
CID 162502119
(E)-N-[2-(3-azabicyclo[3.1.0]hexan-6-yl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 162501818
(E)-3-pyridin-3-yl-N-[2-[(1S,5R)-3-[4-(trifluoromethyl)pyrimidin-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]prop-2-enamide
CID 162501607
(E)-N-[2-[3-(3-dimethylphosphorylphenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide
CID 162501654
(E)-N-[2-[3-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide
CID 162502118
(E)-N-[2-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 162501692
(E)-3-pyridin-3-yl-N-[2-[(1S,5R)-3-pyrimidin-4-yl-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]prop-2-enamide
CID 146836451
(E)-N-[2-[(1R,5S)-3-[2-(4-fluorophenyl)ethyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide
CID 162501547
(E)-N-[2-[3-(2-cyanophenyl)-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide
CID 162501822
(E)-3-pyridin-3-yl-N-[[4-(trifluoromethyl)phenyl]methyl]prop-2-enamide
CID 38108420
(E)-N-(2-hydroxyethyl)-3-pyridin-3-ylprop-2-enamide
CID 43416816
N-[2-[(1S,5R,6R)-2-oxo-3-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-5-pyridin-3-yl-1,2-oxazole-3-carboxamide
CID 162502091

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[(1R,5S,6S)-2-oxo-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-N-[2-[(1R,5S,6S)-2-oxo-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide (CID 162502071) is (E)-N-[2-[(1R,5S,6S)-2-oxo-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-[(1R,5S,6S)-2-oxo-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-N-[2-[(1R,5S,6S)-2-oxo-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide is O=C(/C=C/c1cccnc1)NCC[C@H]1[C@@H]2CN(c3cccc(C(F)(F)F)c3)C(=O)[C@H]12.
What is the InChIKey of (E)-N-[2-[(1R,5S,6S)-2-oxo-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide?
The InChIKey is XKQLCBWFRWGAKU-AAOMSFKGSA-N. The full InChI is InChI=1S/C22H20F3N3O2/c23-22(24,25)15-4-1-5-16(11-15)28-13-18-17(20(18)21(28)30)8-10-27-19(29)7-6-14-3-2-9-26-12-14/h1-7,9,11-12,17-18,20H,8,10,13H2,(H,27,29)/b7-6+/t17-,18-,20+/m0/s1.
What are the key properties of (E)-N-[2-[(1R,5S,6S)-2-oxo-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide?
(E)-N-[2-[(1R,5S,6S)-2-oxo-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 415.42 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-[(1R,5S,6S)-2-oxo-3-[3-(trifluoromethyl)phenyl]-3-azabicyclo[3.1.0]hexan-6-yl]ethyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 162502071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).