(3E,5E)-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one

C21H15F6NO — CID 53391738

IUPAC(3E,5E)-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
SMILESO=C1/C(=C/c2ccc(C(F)(F)F)cc2)CNC/C1=C\c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H15F6NO/c22-20(23,24)17-5-1-13(2-6-17)9-15-11-28-12-16(19(15)29)10-14-3-7-18(8-4-14)21(25,26)27/h1-10,28H,11-12H2/b15-9+,16-10+
InChIKeyHUGZNJMOGOVNJA-KAVGSWPWSA-N
MW411.35 g/mol
LogP5.36
Rot. Bonds2

About (3E,5E)-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one

(3E,5E)-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one (PubChem CID 53391738) has the molecular formula C21H15F6NO and a molecular weight of 411.35 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
PubChem CID53391738
Molecular FormulaC21H15F6NO
Molecular Weight411.35 g/mol
Exact Mass411.11
IUPAC Name(3E,5E)-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
SMILESO=C1/C(=C/c2ccc(C(F)(F)F)cc2)CNC/C1=C\c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H15F6NO/c22-20(23,24)17-5-1-13(2-6-17)9-15-11-28-12-16(19(15)29)10-14-3-7-18(8-4-14)21(25,26)27/h1-10,28H,11-12H2/b15-9+,16-10+
InChIKeyHUGZNJMOGOVNJA-KAVGSWPWSA-N
XLogP5.36
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.35
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one?
The IUPAC name of (3E,5E)-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one (CID 53391738) is (3E,5E)-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one.
What is the SMILES notation for (3E,5E)-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one?
The canonical SMILES for (3E,5E)-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one is O=C1/C(=C/c2ccc(C(F)(F)F)cc2)CNC/C1=C\c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (3E,5E)-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one?
The InChIKey is HUGZNJMOGOVNJA-KAVGSWPWSA-N. The full InChI is InChI=1S/C21H15F6NO/c22-20(23,24)17-5-1-13(2-6-17)9-15-11-28-12-16(19(15)29)10-14-3-7-18(8-4-14)21(25,26)27/h1-10,28H,11-12H2/b15-9+,16-10+.
What are the key properties of (3E,5E)-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one?
(3E,5E)-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one has a molecular weight of 411.35 g/mol, XLogP of 5.36, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one is sourced from PubChem (CID 53391738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).