(3E)-1-methyl-3-(pyridin-4-ylmethylidene)-5-[[3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one

C20H17F3N2O — CID 175456871

IUPAC(3E)-1-methyl-3-(pyridin-4-ylmethylidene)-5-[[3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
SMILESCN1CC(=Cc2cccc(C(F)(F)F)c2)C(=O)/C(=C/c2ccncc2)C1
InChIInChI=1S/C20H17F3N2O/c1-25-12-16(9-14-5-7-24-8-6-14)19(26)17(13-25)10-15-3-2-4-18(11-15)20(21,22)23/h2-11H,12-13H2,1H3/b16-9+,17-10?
InChIKeyPDPCJGJOWPKIBW-JPJGHQFRSA-N
MW358.36 g/mol
LogP4.08
Rot. Bonds2

About (3E)-1-methyl-3-(pyridin-4-ylmethylidene)-5-[[3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one

(3E)-1-methyl-3-(pyridin-4-ylmethylidene)-5-[[3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one (PubChem CID 175456871) has the molecular formula C20H17F3N2O and a molecular weight of 358.36 g/mol. Its IUPAC name is (3E)-1-methyl-3-(pyridin-4-ylmethylidene)-5-[[3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3E)-1-methyl-3-(pyridin-4-ylmethylidene)-5-[[3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
PubChem CID175456871
Molecular FormulaC20H17F3N2O
Molecular Weight358.36 g/mol
Exact Mass358.13
IUPAC Name(3E)-1-methyl-3-(pyridin-4-ylmethylidene)-5-[[3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
SMILESCN1CC(=Cc2cccc(C(F)(F)F)c2)C(=O)/C(=C/c2ccncc2)C1
InChIInChI=1S/C20H17F3N2O/c1-25-12-16(9-14-5-7-24-8-6-14)19(26)17(13-25)10-15-3-2-4-18(11-15)20(21,22)23/h2-11H,12-13H2,1H3/b16-9+,17-10?
InChIKeyPDPCJGJOWPKIBW-JPJGHQFRSA-N
XLogP4.08
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.36
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', '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)-1-methyl-3-(pyridin-4-ylmethylidene)-5-[[3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one?
The IUPAC name of (3E)-1-methyl-3-(pyridin-4-ylmethylidene)-5-[[3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one (CID 175456871) is (3E)-1-methyl-3-(pyridin-4-ylmethylidene)-5-[[3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one.
What is the SMILES notation for (3E)-1-methyl-3-(pyridin-4-ylmethylidene)-5-[[3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one?
The canonical SMILES for (3E)-1-methyl-3-(pyridin-4-ylmethylidene)-5-[[3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one is CN1CC(=Cc2cccc(C(F)(F)F)c2)C(=O)/C(=C/c2ccncc2)C1.
What is the InChIKey of (3E)-1-methyl-3-(pyridin-4-ylmethylidene)-5-[[3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one?
The InChIKey is PDPCJGJOWPKIBW-JPJGHQFRSA-N. The full InChI is InChI=1S/C20H17F3N2O/c1-25-12-16(9-14-5-7-24-8-6-14)19(26)17(13-25)10-15-3-2-4-18(11-15)20(21,22)23/h2-11H,12-13H2,1H3/b16-9+,17-10?.
What are the key properties of (3E)-1-methyl-3-(pyridin-4-ylmethylidene)-5-[[3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one?
(3E)-1-methyl-3-(pyridin-4-ylmethylidene)-5-[[3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one has a molecular weight of 358.36 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-methyl-3-(pyridin-4-ylmethylidene)-5-[[3-(trifluoromethyl)phenyl]methylidene]piperidin-4-one is sourced from PubChem (CID 175456871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).