(E)-N-[2-(2-azabicyclo[2.2.1]heptan-2-yl)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

C25H22F3N3O — CID 10173547

IUPAC(E)-N-[2-(2-azabicyclo[2.2.1]heptan-2-yl)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)Nc1ccc2nc(N3CC4CCC3C4)ccc2c1
InChIInChI=1S/C25H22F3N3O/c26-25(27,28)19-6-1-16(2-7-19)4-12-24(32)29-20-8-10-22-18(14-20)5-11-23(30-22)31-15-17-3-9-21(31)13-17/h1-2,4-8,10-12,14,17,21H,3,9,13,15H2,(H,29,32)/b12-4+
InChIKeyXRZLTVRILYCSMD-UUILKARUSA-N
MW437.47 g/mol
LogP5.89
Rot. Bonds4

About (E)-N-[2-(2-azabicyclo[2.2.1]heptan-2-yl)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide

(E)-N-[2-(2-azabicyclo[2.2.1]heptan-2-yl)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (PubChem CID 10173547) has the molecular formula C25H22F3N3O and a molecular weight of 437.47 g/mol. Its IUPAC name is (E)-N-[2-(2-azabicyclo[2.2.1]heptan-2-yl)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(2-azabicyclo[2.2.1]heptan-2-yl)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
PubChem CID10173547
Molecular FormulaC25H22F3N3O
Molecular Weight437.47 g/mol
Exact Mass437.17
IUPAC Name(E)-N-[2-(2-azabicyclo[2.2.1]heptan-2-yl)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(C(F)(F)F)cc1)Nc1ccc2nc(N3CC4CCC3C4)ccc2c1
InChIInChI=1S/C25H22F3N3O/c26-25(27,28)19-6-1-16(2-7-19)4-12-24(32)29-20-8-10-22-18(14-20)5-11-23(30-22)31-15-17-3-9-21(31)13-17/h1-2,4-8,10-12,14,17,21H,3,9,13,15H2,(H,29,32)/b12-4+
InChIKeyXRZLTVRILYCSMD-UUILKARUSA-N
XLogP5.89
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.47
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(2-azabicyclo[2.2.1]heptan-2-yl)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[2-(2-azabicyclo[2.2.1]heptan-2-yl)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide (CID 10173547) is (E)-N-[2-(2-azabicyclo[2.2.1]heptan-2-yl)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(2-azabicyclo[2.2.1]heptan-2-yl)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[2-(2-azabicyclo[2.2.1]heptan-2-yl)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is O=C(/C=C/c1ccc(C(F)(F)F)cc1)Nc1ccc2nc(N3CC4CCC3C4)ccc2c1.
What is the InChIKey of (E)-N-[2-(2-azabicyclo[2.2.1]heptan-2-yl)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
The InChIKey is XRZLTVRILYCSMD-UUILKARUSA-N. The full InChI is InChI=1S/C25H22F3N3O/c26-25(27,28)19-6-1-16(2-7-19)4-12-24(32)29-20-8-10-22-18(14-20)5-11-23(30-22)31-15-17-3-9-21(31)13-17/h1-2,4-8,10-12,14,17,21H,3,9,13,15H2,(H,29,32)/b12-4+.
What are the key properties of (E)-N-[2-(2-azabicyclo[2.2.1]heptan-2-yl)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide?
(E)-N-[2-(2-azabicyclo[2.2.1]heptan-2-yl)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide has a molecular weight of 437.47 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(2-azabicyclo[2.2.1]heptan-2-yl)quinolin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide is sourced from PubChem (CID 10173547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).