(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-(morpholine-3-carbonyl)piperidin-4-one;2,2,2-trifluoroacetic acid

C26H21Cl4F3N2O5 — CID 161369044

IUPAC(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-(morpholine-3-carbonyl)piperidin-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1/C(=C/c2ccc(Cl)c(Cl)c2)CN(C(=O)C2COCCN2)C/C1=C\c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H20Cl4N2O3.C2HF3O2/c25-18-3-1-14(9-20(18)27)7-16-11-30(24(32)22-13-33-6-5-29-22)12-17(23(16)31)8-15-2-4-19(26)21(28)10-15;3-2(4,5)1(6)7/h1-4,7-10,22,29H,5-6,11-13H2;(H,6,7)/b16-7+,17-8+;
InChIKeyCABTZMSMSRKHKC-YUAPUZDMSA-N
MW640.27 g/mol
LogP5.80
Rot. Bonds3

About (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-(morpholine-3-carbonyl)piperidin-4-one;2,2,2-trifluoroacetic acid

(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-(morpholine-3-carbonyl)piperidin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 161369044) has the molecular formula C26H21Cl4F3N2O5 and a molecular weight of 640.27 g/mol. Its IUPAC name is (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-(morpholine-3-carbonyl)piperidin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-(morpholine-3-carbonyl)piperidin-4-one;2,2,2-trifluoroacetic acid
PubChem CID161369044
Molecular FormulaC26H21Cl4F3N2O5
Molecular Weight640.27 g/mol
Exact Mass638.02
IUPAC Name(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-(morpholine-3-carbonyl)piperidin-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C1/C(=C/c2ccc(Cl)c(Cl)c2)CN(C(=O)C2COCCN2)C/C1=C\c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H20Cl4N2O3.C2HF3O2/c25-18-3-1-14(9-20(18)27)7-16-11-30(24(32)22-13-33-6-5-29-22)12-17(23(16)31)8-15-2-4-19(26)21(28)10-15;3-2(4,5)1(6)7/h1-4,7-10,22,29H,5-6,11-13H2;(H,6,7)/b16-7+,17-8+;
InChIKeyCABTZMSMSRKHKC-YUAPUZDMSA-N
XLogP5.80
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.27
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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[(3,4-dichlorophenyl)methylidene]-1-(morpholine-3-carbonyl)piperidin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-(morpholine-3-carbonyl)piperidin-4-one;2,2,2-trifluoroacetic acid (CID 161369044) is (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-(morpholine-3-carbonyl)piperidin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-(morpholine-3-carbonyl)piperidin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-(morpholine-3-carbonyl)piperidin-4-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C1/C(=C/c2ccc(Cl)c(Cl)c2)CN(C(=O)C2COCCN2)C/C1=C\c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-(morpholine-3-carbonyl)piperidin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is CABTZMSMSRKHKC-YUAPUZDMSA-N. The full InChI is InChI=1S/C24H20Cl4N2O3.C2HF3O2/c25-18-3-1-14(9-20(18)27)7-16-11-30(24(32)22-13-33-6-5-29-22)12-17(23(16)31)8-15-2-4-19(26)21(28)10-15;3-2(4,5)1(6)7/h1-4,7-10,22,29H,5-6,11-13H2;(H,6,7)/b16-7+,17-8+;.
What are the key properties of (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-(morpholine-3-carbonyl)piperidin-4-one;2,2,2-trifluoroacetic acid?
(3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-(morpholine-3-carbonyl)piperidin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 640.27 g/mol, XLogP of 5.80, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3,5-bis[(3,4-dichlorophenyl)methylidene]-1-(morpholine-3-carbonyl)piperidin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 161369044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).