(3E,5E)-1-[3-chloro-4-(2-piperidin-1-ylethoxy)benzoyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one

C33H29ClF4N2O3 — CID 139378319

IUPAC(3E,5E)-1-[3-chloro-4-(2-piperidin-1-ylethoxy)benzoyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one
SMILESO=C1/C(=C/c2ccc(F)c(F)c2)CN(C(=O)c2ccc(OCCN3CCCCC3)c(Cl)c2)C/C1=C\c1ccc(F)c(F)c1
InChIInChI=1S/C33H29ClF4N2O3/c34-26-18-23(6-9-31(26)43-13-12-39-10-2-1-3-11-39)33(42)40-19-24(14-21-4-7-27(35)29(37)16-21)32(41)25(20-40)15-22-5-8-28(36)30(38)17-22/h4-9,14-18H,1-3,10-13,19-20H2/b24-14+,25-15+
InChIKeyQPVGBITWNBLMEZ-KOJZRSEWSA-N
MW613.05 g/mol
LogP6.95
Rot. Bonds7

About (3E,5E)-1-[3-chloro-4-(2-piperidin-1-ylethoxy)benzoyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one

(3E,5E)-1-[3-chloro-4-(2-piperidin-1-ylethoxy)benzoyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one (PubChem CID 139378319) has the molecular formula C33H29ClF4N2O3 and a molecular weight of 613.05 g/mol. Its IUPAC name is (3E,5E)-1-[3-chloro-4-(2-piperidin-1-ylethoxy)benzoyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one.

Molecular Properties

Compound Name(3E,5E)-1-[3-chloro-4-(2-piperidin-1-ylethoxy)benzoyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one
PubChem CID139378319
Molecular FormulaC33H29ClF4N2O3
Molecular Weight613.05 g/mol
Exact Mass612.18
IUPAC Name(3E,5E)-1-[3-chloro-4-(2-piperidin-1-ylethoxy)benzoyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one
SMILESO=C1/C(=C/c2ccc(F)c(F)c2)CN(C(=O)c2ccc(OCCN3CCCCC3)c(Cl)c2)C/C1=C\c1ccc(F)c(F)c1
InChIInChI=1S/C33H29ClF4N2O3/c34-26-18-23(6-9-31(26)43-13-12-39-10-2-1-3-11-39)33(42)40-19-24(14-21-4-7-27(35)29(37)16-21)32(41)25(20-40)15-22-5-8-28(36)30(38)17-22/h4-9,14-18H,1-3,10-13,19-20H2/b24-14+,25-15+
InChIKeyQPVGBITWNBLMEZ-KOJZRSEWSA-N
XLogP6.95
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.05
LogP ≤ 56.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (3E,5E)-1-[3-chloro-4-(2-piperidin-1-ylethoxy)benzoyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3Z,5E)-3,5-dibenzylidene-1-[4-(2-piperidin-1-ylethoxy)benzoyl]piperidin-4-one;hydrate;hydrochloride
CID 69053335
(3Z,5E)-3,5-bis[(4-nitrophenyl)methylidene]-1-[4-(2-piperidin-1-ylethoxy)benzoyl]piperidin-4-one
CID 87674533
(2E,6E)-2,6-bis[(4-chlorophenyl)methylidene]-4-[4-(2-piperidin-1-ylethoxy)benzoyl]cyclohexan-1-one
CID 86576856
N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-3-piperidin-1-ylpropanamide
CID 139371142
(E)-1-[3-chloro-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2,3-diphenylprop-2-en-1-one
CID 20838191
[4-[2-(2-chlorophenoxy)ethyl]-1,4-diazepan-1-yl]-(3-fluorophenyl)methanone
CID 78850557
(3-chloro-4-ethoxyphenyl)-piperidin-1-ylmethanone
CID 95970604
[4-[2-(2,5-dichlorophenoxy)ethyl]piperazin-1-yl]-(4-fluorophenyl)methanone
CID 112814782
3-fluoro-4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 22318837
1-[2-(2-bromo-4-chlorophenoxy)ethyl]piperidine
CID 803399
1-(3-chloro-4-ethoxyphenyl)-3-pyrrolidin-1-ylpropan-1-one
CID 82052865
N-[(3E,5E)-3-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]-4-oxocyclohexyl]-4-(2-morpholin-4-ylethoxy)benzamide
CID 163740105

Frequently Asked Questions

What is the IUPAC name of (3E,5E)-1-[3-chloro-4-(2-piperidin-1-ylethoxy)benzoyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one?
The IUPAC name of (3E,5E)-1-[3-chloro-4-(2-piperidin-1-ylethoxy)benzoyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one (CID 139378319) is (3E,5E)-1-[3-chloro-4-(2-piperidin-1-ylethoxy)benzoyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one.
What is the SMILES notation for (3E,5E)-1-[3-chloro-4-(2-piperidin-1-ylethoxy)benzoyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one?
The canonical SMILES for (3E,5E)-1-[3-chloro-4-(2-piperidin-1-ylethoxy)benzoyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one is O=C1/C(=C/c2ccc(F)c(F)c2)CN(C(=O)c2ccc(OCCN3CCCCC3)c(Cl)c2)C/C1=C\c1ccc(F)c(F)c1.
What is the InChIKey of (3E,5E)-1-[3-chloro-4-(2-piperidin-1-ylethoxy)benzoyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one?
The InChIKey is QPVGBITWNBLMEZ-KOJZRSEWSA-N. The full InChI is InChI=1S/C33H29ClF4N2O3/c34-26-18-23(6-9-31(26)43-13-12-39-10-2-1-3-11-39)33(42)40-19-24(14-21-4-7-27(35)29(37)16-21)32(41)25(20-40)15-22-5-8-28(36)30(38)17-22/h4-9,14-18H,1-3,10-13,19-20H2/b24-14+,25-15+.
What are the key properties of (3E,5E)-1-[3-chloro-4-(2-piperidin-1-ylethoxy)benzoyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one?
(3E,5E)-1-[3-chloro-4-(2-piperidin-1-ylethoxy)benzoyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one has a molecular weight of 613.05 g/mol, XLogP of 6.95, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-1-[3-chloro-4-(2-piperidin-1-ylethoxy)benzoyl]-3,5-bis[(3,4-difluorophenyl)methylidene]piperidin-4-one is sourced from PubChem (CID 139378319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).