N-[3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(diethylamino)ethoxy]-3-fluorobenzamide

C33H31F5N2O3 — CID 139372028

IUPACN-[3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(diethylamino)ethoxy]-3-fluorobenzamide
SMILESCCN(CC)CCOc1ccc(C(=O)NC2CC(=Cc3ccc(F)c(F)c3)C(=O)C(=Cc3ccc(F)c(F)c3)C2)cc1F
InChIInChI=1S/C33H31F5N2O3/c1-3-40(4-2)11-12-43-31-10-7-22(19-30(31)38)33(42)39-25-17-23(13-20-5-8-26(34)28(36)15-20)32(41)24(18-25)14-21-6-9-27(35)29(37)16-21/h5-10,13-16,19,25H,3-4,11-12,17-18H2,1-2H3,(H,39,42)
InChIKeyVAWIZQITKPDKIV-UHFFFAOYSA-N
MW598.61 g/mol
LogP6.73
Rot. Bonds10

About N-[3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(diethylamino)ethoxy]-3-fluorobenzamide

N-[3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(diethylamino)ethoxy]-3-fluorobenzamide (PubChem CID 139372028) has the molecular formula C33H31F5N2O3 and a molecular weight of 598.61 g/mol. Its IUPAC name is N-[3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(diethylamino)ethoxy]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(diethylamino)ethoxy]-3-fluorobenzamide
PubChem CID139372028
Molecular FormulaC33H31F5N2O3
Molecular Weight598.61 g/mol
Exact Mass598.23
IUPAC NameN-[3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(diethylamino)ethoxy]-3-fluorobenzamide
SMILESCCN(CC)CCOc1ccc(C(=O)NC2CC(=Cc3ccc(F)c(F)c3)C(=O)C(=Cc3ccc(F)c(F)c3)C2)cc1F
InChIInChI=1S/C33H31F5N2O3/c1-3-40(4-2)11-12-43-31-10-7-22(19-30(31)38)33(42)39-25-17-23(13-20-5-8-26(34)28(36)15-20)32(41)24(18-25)14-21-6-9-27(35)29(37)16-21/h5-10,13-16,19,25H,3-4,11-12,17-18H2,1-2H3,(H,39,42)
InChIKeyVAWIZQITKPDKIV-UHFFFAOYSA-N
XLogP6.73
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.61
LogP ≤ 56.73
H-Bond Donors ≤ 51
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'}

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Related Compounds

N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-hydroxycyclohexyl]-4-[2-(diethylamino)ethoxy]-3-fluorobenzamide
CID 171835400
N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[4-[2-(diethylamino)ethoxy]phenyl]benzamide
CID 171835472
N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(dihexylamino)ethoxy]benzamide
CID 171835314
N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(dimethylamino)ethoxy]benzamide
CID 139371322
4-(2-aminoethoxy)-N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]benzamide;N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-[bis(prop-2-enyl)amino]ethoxy]benzamide
CID 171835416
N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[3-(dimethylamino)propyl]benzamide
CID 170021095
N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[bis(2-methoxyethyl)carbamoylamino]benzamide
CID 171835366
N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(butylamino)ethoxy]benzamide
CID 171835307
N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-(dipropylcarbamoylamino)benzamide
CID 171835227
N-[(3E,5E)-3-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]-4-oxocyclohexyl]-4-prop-2-ynoxybenzamide
CID 163868220
4-[2-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)ethoxy]-N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]benzamide
CID 171835207
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 N-[3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(diethylamino)ethoxy]-3-fluorobenzamide?
The IUPAC name of N-[3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(diethylamino)ethoxy]-3-fluorobenzamide (CID 139372028) is N-[3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(diethylamino)ethoxy]-3-fluorobenzamide.
What is the SMILES notation for N-[3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(diethylamino)ethoxy]-3-fluorobenzamide?
The canonical SMILES for N-[3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(diethylamino)ethoxy]-3-fluorobenzamide is CCN(CC)CCOc1ccc(C(=O)NC2CC(=Cc3ccc(F)c(F)c3)C(=O)C(=Cc3ccc(F)c(F)c3)C2)cc1F.
What is the InChIKey of N-[3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(diethylamino)ethoxy]-3-fluorobenzamide?
The InChIKey is VAWIZQITKPDKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F5N2O3/c1-3-40(4-2)11-12-43-31-10-7-22(19-30(31)38)33(42)39-25-17-23(13-20-5-8-26(34)28(36)15-20)32(41)24(18-25)14-21-6-9-27(35)29(37)16-21/h5-10,13-16,19,25H,3-4,11-12,17-18H2,1-2H3,(H,39,42).
What are the key properties of N-[3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(diethylamino)ethoxy]-3-fluorobenzamide?
N-[3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(diethylamino)ethoxy]-3-fluorobenzamide has a molecular weight of 598.61 g/mol, XLogP of 6.73, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(diethylamino)ethoxy]-3-fluorobenzamide is sourced from PubChem (CID 139372028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).