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

C33H33F5N2O3 — CID 171835400

IUPACN-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-hydroxycyclohexyl]-4-[2-(diethylamino)ethoxy]-3-fluorobenzamide
SMILESCCN(CC)CCOc1ccc(C(=O)NC2C/C(=C\c3ccc(F)c(F)c3)C(O)/C(=C/c3ccc(F)c(F)c3)C2)cc1F
InChIInChI=1S/C33H33F5N2O3/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/h5-10,13-16,19,25,32,41H,3-4,11-12,17-18H2,1-2H3,(H,39,42)/b23-13+,24-14+
InChIKeyKLDJIIYNZQAWKK-RNIAWFEPSA-N
MW600.63 g/mol
LogP6.52
Rot. Bonds10

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

N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-hydroxycyclohexyl]-4-[2-(diethylamino)ethoxy]-3-fluorobenzamide (PubChem CID 171835400) has the molecular formula C33H33F5N2O3 and a molecular weight of 600.63 g/mol. Its IUPAC name is N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-hydroxycyclohexyl]-4-[2-(diethylamino)ethoxy]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-hydroxycyclohexyl]-4-[2-(diethylamino)ethoxy]-3-fluorobenzamide
PubChem CID171835400
Molecular FormulaC33H33F5N2O3
Molecular Weight600.63 g/mol
Exact Mass600.24
IUPAC NameN-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-hydroxycyclohexyl]-4-[2-(diethylamino)ethoxy]-3-fluorobenzamide
SMILESCCN(CC)CCOc1ccc(C(=O)NC2C/C(=C\c3ccc(F)c(F)c3)C(O)/C(=C/c3ccc(F)c(F)c3)C2)cc1F
InChIInChI=1S/C33H33F5N2O3/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/h5-10,13-16,19,25,32,41H,3-4,11-12,17-18H2,1-2H3,(H,39,42)/b23-13+,24-14+
InChIKeyKLDJIIYNZQAWKK-RNIAWFEPSA-N
XLogP6.52
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.63
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-[3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(diethylamino)ethoxy]-3-fluorobenzamide
CID 139372028
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-[(1Z,6Z)-1,7-bis(3,4-difluorophenyl)-2,6-dimethylhepta-1,6-dien-4-yl]-4-[2-(dimethylamino)ethoxy]-3-fluorobenzamide
CID 171835268
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-[2-(butylamino)ethoxy]benzamide
CID 171835307
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-(dipropylcarbamoylamino)benzamide
CID 171835227
1-(3,4-difluorophenyl)-2-[ethyl(2-methoxyethyl)amino]ethanone
CID 54948866
N-[(3E,5E)-3-[(3,4-difluorophenyl)methylidene]-5-[(4-fluoro-3-methylphenyl)methylidene]-4-oxocyclohexyl]-4-prop-2-ynoxybenzamide
CID 163868220

Frequently Asked Questions

What is the IUPAC name of N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-hydroxycyclohexyl]-4-[2-(diethylamino)ethoxy]-3-fluorobenzamide?
The IUPAC name of N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-hydroxycyclohexyl]-4-[2-(diethylamino)ethoxy]-3-fluorobenzamide (CID 171835400) is N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-hydroxycyclohexyl]-4-[2-(diethylamino)ethoxy]-3-fluorobenzamide.
What is the SMILES notation for N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-hydroxycyclohexyl]-4-[2-(diethylamino)ethoxy]-3-fluorobenzamide?
The canonical SMILES for N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-hydroxycyclohexyl]-4-[2-(diethylamino)ethoxy]-3-fluorobenzamide is CCN(CC)CCOc1ccc(C(=O)NC2C/C(=C\c3ccc(F)c(F)c3)C(O)/C(=C/c3ccc(F)c(F)c3)C2)cc1F.
What is the InChIKey of N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-hydroxycyclohexyl]-4-[2-(diethylamino)ethoxy]-3-fluorobenzamide?
The InChIKey is KLDJIIYNZQAWKK-RNIAWFEPSA-N. The full InChI is InChI=1S/C33H33F5N2O3/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/h5-10,13-16,19,25,32,41H,3-4,11-12,17-18H2,1-2H3,(H,39,42)/b23-13+,24-14+.
What are the key properties of N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-hydroxycyclohexyl]-4-[2-(diethylamino)ethoxy]-3-fluorobenzamide?
N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-hydroxycyclohexyl]-4-[2-(diethylamino)ethoxy]-3-fluorobenzamide has a molecular weight of 600.63 g/mol, XLogP of 6.52, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-hydroxycyclohexyl]-4-[2-(diethylamino)ethoxy]-3-fluorobenzamide is sourced from PubChem (CID 171835400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).