N-[[(3E)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine

C23H23F3N4O — CID 131674302

IUPACN-[[(3E)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
SMILESFC(F)(F)c1ccc(NN=CC2=C(N3CCOCC3)/C(=C/c3ccccc3)CC2)nc1
InChIInChI=1S/C23H23F3N4O/c24-23(25,26)20-8-9-21(27-16-20)29-28-15-19-7-6-18(14-17-4-2-1-3-5-17)22(19)30-10-12-31-13-11-30/h1-5,8-9,14-16H,6-7,10-13H2,(H,27,29)/b18-14+,28-15?
InChIKeyJCRLJDAWXLHDDK-DCLHTABOSA-N
MW428.46 g/mol
LogP4.96
Rot. Bonds5

About N-[[(3E)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine

N-[[(3E)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 131674302) has the molecular formula C23H23F3N4O and a molecular weight of 428.46 g/mol. Its IUPAC name is N-[[(3E)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound NameN-[[(3E)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
PubChem CID131674302
Molecular FormulaC23H23F3N4O
Molecular Weight428.46 g/mol
Exact Mass428.18
IUPAC NameN-[[(3E)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
SMILESFC(F)(F)c1ccc(NN=CC2=C(N3CCOCC3)/C(=C/c3ccccc3)CC2)nc1
InChIInChI=1S/C23H23F3N4O/c24-23(25,26)20-8-9-21(27-16-20)29-28-15-19-7-6-18(14-17-4-2-1-3-5-17)22(19)30-10-12-31-13-11-30/h1-5,8-9,14-16H,6-7,10-13H2,(H,27,29)/b18-14+,28-15?
InChIKeyJCRLJDAWXLHDDK-DCLHTABOSA-N
XLogP4.96
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_enamin(30)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(3E)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of N-[[(3E)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine (CID 131674302) is N-[[(3E)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for N-[[(3E)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for N-[[(3E)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine is FC(F)(F)c1ccc(NN=CC2=C(N3CCOCC3)/C(=C/c3ccccc3)CC2)nc1.
What is the InChIKey of N-[[(3E)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
The InChIKey is JCRLJDAWXLHDDK-DCLHTABOSA-N. The full InChI is InChI=1S/C23H23F3N4O/c24-23(25,26)20-8-9-21(27-16-20)29-28-15-19-7-6-18(14-17-4-2-1-3-5-17)22(19)30-10-12-31-13-11-30/h1-5,8-9,14-16H,6-7,10-13H2,(H,27,29)/b18-14+,28-15?.
What are the key properties of N-[[(3E)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine?
N-[[(3E)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 428.46 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3E)-3-benzylidene-2-morpholin-4-ylcyclopenten-1-yl]methylideneamino]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 131674302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).