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

C20H17F3N2O — CID 155552048

IUPAC(3E,5E)-1-methyl-3-(pyridin-3-ylmethylidene)-5-[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
SMILESCN1C/C(=C\c2ccc(C(F)(F)F)cc2)C(=O)/C(=C/c2cccnc2)C1
InChIInChI=1S/C20H17F3N2O/c1-25-12-16(9-14-4-6-18(7-5-14)20(21,22)23)19(26)17(13-25)10-15-3-2-8-24-11-15/h2-11H,12-13H2,1H3/b16-9+,17-10+
InChIKeyIZKYCINOBZHJHU-CZCYGEDCSA-N
MW358.36 g/mol
LogP4.08
Rot. Bonds2

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

(3E,5E)-1-methyl-3-(pyridin-3-ylmethylidene)-5-[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one (PubChem CID 155552048) has the molecular formula C20H17F3N2O and a molecular weight of 358.36 g/mol. Its IUPAC name is (3E,5E)-1-methyl-3-(pyridin-3-ylmethylidene)-5-[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-1-methyl-3-(pyridin-3-ylmethylidene)-5-[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
PubChem CID155552048
Molecular FormulaC20H17F3N2O
Molecular Weight358.36 g/mol
Exact Mass358.13
IUPAC Name(3E,5E)-1-methyl-3-(pyridin-3-ylmethylidene)-5-[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
SMILESCN1C/C(=C\c2ccc(C(F)(F)F)cc2)C(=O)/C(=C/c2cccnc2)C1
InChIInChI=1S/C20H17F3N2O/c1-25-12-16(9-14-4-6-18(7-5-14)20(21,22)23)19(26)17(13-25)10-15-3-2-8-24-11-15/h2-11H,12-13H2,1H3/b16-9+,17-10+
InChIKeyIZKYCINOBZHJHU-CZCYGEDCSA-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,5E)-1-methyl-3-(pyridin-3-ylmethylidene)-5-[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one?
The IUPAC name of (3E,5E)-1-methyl-3-(pyridin-3-ylmethylidene)-5-[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one (CID 155552048) is (3E,5E)-1-methyl-3-(pyridin-3-ylmethylidene)-5-[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one.
What is the SMILES notation for (3E,5E)-1-methyl-3-(pyridin-3-ylmethylidene)-5-[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one?
The canonical SMILES for (3E,5E)-1-methyl-3-(pyridin-3-ylmethylidene)-5-[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one is CN1C/C(=C\c2ccc(C(F)(F)F)cc2)C(=O)/C(=C/c2cccnc2)C1.
What is the InChIKey of (3E,5E)-1-methyl-3-(pyridin-3-ylmethylidene)-5-[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one?
The InChIKey is IZKYCINOBZHJHU-CZCYGEDCSA-N. The full InChI is InChI=1S/C20H17F3N2O/c1-25-12-16(9-14-4-6-18(7-5-14)20(21,22)23)19(26)17(13-25)10-15-3-2-8-24-11-15/h2-11H,12-13H2,1H3/b16-9+,17-10+.
What are the key properties of (3E,5E)-1-methyl-3-(pyridin-3-ylmethylidene)-5-[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one?
(3E,5E)-1-methyl-3-(pyridin-3-ylmethylidene)-5-[[4-(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,5E)-1-methyl-3-(pyridin-3-ylmethylidene)-5-[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one is sourced from PubChem (CID 155552048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).