(3E,5E)-1-propyl-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one

C24H21F6NO — CID 86581647

IUPAC(3E,5E)-1-propyl-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
SMILESCCCN1C/C(=C\c2ccc(C(F)(F)F)cc2)C(=O)/C(=C/c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C24H21F6NO/c1-2-11-31-14-18(12-16-3-7-20(8-4-16)23(25,26)27)22(32)19(15-31)13-17-5-9-21(10-6-17)24(28,29)30/h3-10,12-13H,2,11,14-15H2,1H3/b18-12+,19-13+
InChIKeyKDDQZSOJZRRGIT-KLCVKJMQSA-N
MW453.43 g/mol
LogP6.49
Rot. Bonds4

About (3E,5E)-1-propyl-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one

(3E,5E)-1-propyl-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one (PubChem CID 86581647) has the molecular formula C24H21F6NO and a molecular weight of 453.43 g/mol. Its IUPAC name is (3E,5E)-1-propyl-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-1-propyl-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
PubChem CID86581647
Molecular FormulaC24H21F6NO
Molecular Weight453.43 g/mol
Exact Mass453.15
IUPAC Name(3E,5E)-1-propyl-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one
SMILESCCCN1C/C(=C\c2ccc(C(F)(F)F)cc2)C(=O)/C(=C/c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C24H21F6NO/c1-2-11-31-14-18(12-16-3-7-20(8-4-16)23(25,26)27)22(32)19(15-31)13-17-5-9-21(10-6-17)24(28,29)30/h3-10,12-13H,2,11,14-15H2,1H3/b18-12+,19-13+
InChIKeyKDDQZSOJZRRGIT-KLCVKJMQSA-N
XLogP6.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.43
LogP ≤ 56.49
H-Bond Donors ≤ 50
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)-1-propyl-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one?
The IUPAC name of (3E,5E)-1-propyl-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one (CID 86581647) is (3E,5E)-1-propyl-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one.
What is the SMILES notation for (3E,5E)-1-propyl-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one?
The canonical SMILES for (3E,5E)-1-propyl-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one is CCCN1C/C(=C\c2ccc(C(F)(F)F)cc2)C(=O)/C(=C/c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of (3E,5E)-1-propyl-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one?
The InChIKey is KDDQZSOJZRRGIT-KLCVKJMQSA-N. The full InChI is InChI=1S/C24H21F6NO/c1-2-11-31-14-18(12-16-3-7-20(8-4-16)23(25,26)27)22(32)19(15-31)13-17-5-9-21(10-6-17)24(28,29)30/h3-10,12-13H,2,11,14-15H2,1H3/b18-12+,19-13+.
What are the key properties of (3E,5E)-1-propyl-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one?
(3E,5E)-1-propyl-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one has a molecular weight of 453.43 g/mol, XLogP of 6.49, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1-propyl-3,5-bis[[4-(trifluoromethyl)phenyl]methylidene]piperidin-4-one is sourced from PubChem (CID 86581647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).