(3E)-3-(aminomethylidene)-4-[[2-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]imino]piperidin-2-one

C19H16F4N4O — CID 156735656

IUPAC(3E)-3-(aminomethylidene)-4-[[2-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]imino]piperidin-2-one
SMILESN/C=C1/C(=O)NCC/C1=N\c1ccnc(Cc2cc(C(F)(F)F)ccc2F)c1
InChIInChI=1S/C19H16F4N4O/c20-16-2-1-12(19(21,22)23)7-11(16)8-14-9-13(3-5-25-14)27-17-4-6-26-18(28)15(17)10-24/h1-3,5,7,9-10H,4,6,8,24H2,(H,26,28)/b15-10+,27-17+
InChIKeyBXSCPUSXKJERPH-LBALVZRUSA-N
MW392.36 g/mol
LogP3.27
Rot. Bonds3

About (3E)-3-(aminomethylidene)-4-[[2-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]imino]piperidin-2-one

(3E)-3-(aminomethylidene)-4-[[2-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]imino]piperidin-2-one (PubChem CID 156735656) has the molecular formula C19H16F4N4O and a molecular weight of 392.36 g/mol. Its IUPAC name is (3E)-3-(aminomethylidene)-4-[[2-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]imino]piperidin-2-one.

Molecular Properties

Compound Name(3E)-3-(aminomethylidene)-4-[[2-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]imino]piperidin-2-one
PubChem CID156735656
Molecular FormulaC19H16F4N4O
Molecular Weight392.36 g/mol
Exact Mass392.13
IUPAC Name(3E)-3-(aminomethylidene)-4-[[2-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]imino]piperidin-2-one
SMILESN/C=C1/C(=O)NCC/C1=N\c1ccnc(Cc2cc(C(F)(F)F)ccc2F)c1
InChIInChI=1S/C19H16F4N4O/c20-16-2-1-12(19(21,22)23)7-11(16)8-14-9-13(3-5-25-14)27-17-4-6-26-18(28)15(17)10-24/h1-3,5,7,9-10H,4,6,8,24H2,(H,26,28)/b15-10+,27-17+
InChIKeyBXSCPUSXKJERPH-LBALVZRUSA-N
XLogP3.27
TPSA80.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.36
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-(aminomethylidene)-4-[[2-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]imino]piperidin-2-one?
The IUPAC name of (3E)-3-(aminomethylidene)-4-[[2-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]imino]piperidin-2-one (CID 156735656) is (3E)-3-(aminomethylidene)-4-[[2-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]imino]piperidin-2-one.
What is the SMILES notation for (3E)-3-(aminomethylidene)-4-[[2-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]imino]piperidin-2-one?
The canonical SMILES for (3E)-3-(aminomethylidene)-4-[[2-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]imino]piperidin-2-one is N/C=C1/C(=O)NCC/C1=N\c1ccnc(Cc2cc(C(F)(F)F)ccc2F)c1.
What is the InChIKey of (3E)-3-(aminomethylidene)-4-[[2-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]imino]piperidin-2-one?
The InChIKey is BXSCPUSXKJERPH-LBALVZRUSA-N. The full InChI is InChI=1S/C19H16F4N4O/c20-16-2-1-12(19(21,22)23)7-11(16)8-14-9-13(3-5-25-14)27-17-4-6-26-18(28)15(17)10-24/h1-3,5,7,9-10H,4,6,8,24H2,(H,26,28)/b15-10+,27-17+.
What are the key properties of (3E)-3-(aminomethylidene)-4-[[2-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]imino]piperidin-2-one?
(3E)-3-(aminomethylidene)-4-[[2-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]imino]piperidin-2-one has a molecular weight of 392.36 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-(aminomethylidene)-4-[[2-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-4-pyridinyl]imino]piperidin-2-one is sourced from PubChem (CID 156735656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).