N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-(dipropylcarbamoylamino)benzamide

C34H33F4N3O3 — CID 171835227

IUPACN-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-(dipropylcarbamoylamino)benzamide
SMILESCCCN(CCC)C(=O)Nc1ccc(C(=O)NC2C/C(=C\c3ccc(F)c(F)c3)C(=O)/C(=C/c3ccc(F)c(F)c3)C2)cc1
InChIInChI=1S/C34H33F4N3O3/c1-3-13-41(14-4-2)34(44)40-26-9-7-23(8-10-26)33(43)39-27-19-24(15-21-5-11-28(35)30(37)17-21)32(42)25(20-27)16-22-6-12-29(36)31(38)18-22/h5-12,15-18,27H,3-4,13-14,19-20H2,1-2H3,(H,39,43)(H,40,44)/b24-15+,25-16+
InChIKeyASWWWPBTHJEMOG-FEZYOMQXSA-N
MW607.65 g/mol
LogP7.53
Rot. Bonds9

About N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-(dipropylcarbamoylamino)benzamide

N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-(dipropylcarbamoylamino)benzamide (PubChem CID 171835227) has the molecular formula C34H33F4N3O3 and a molecular weight of 607.65 g/mol. Its IUPAC name is N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-(dipropylcarbamoylamino)benzamide.

Molecular Properties

Compound NameN-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-(dipropylcarbamoylamino)benzamide
PubChem CID171835227
Molecular FormulaC34H33F4N3O3
Molecular Weight607.65 g/mol
Exact Mass607.25
IUPAC NameN-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-(dipropylcarbamoylamino)benzamide
SMILESCCCN(CCC)C(=O)Nc1ccc(C(=O)NC2C/C(=C\c3ccc(F)c(F)c3)C(=O)/C(=C/c3ccc(F)c(F)c3)C2)cc1
InChIInChI=1S/C34H33F4N3O3/c1-3-13-41(14-4-2)34(44)40-26-9-7-23(8-10-26)33(43)39-27-19-24(15-21-5-11-28(35)30(37)17-21)32(42)25(20-27)16-22-6-12-29(36)31(38)18-22/h5-12,15-18,27H,3-4,13-14,19-20H2,1-2H3,(H,39,43)(H,40,44)/b24-15+,25-16+
InChIKeyASWWWPBTHJEMOG-FEZYOMQXSA-N
XLogP7.53
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.65
LogP ≤ 57.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-oxocyclohexyl]-4-[bis(2-methoxyethyl)carbamoylamino]benzamide
CID 171835366
N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[3-(dimethylamino)propyl]benzamide
CID 170021095
N-[4-[[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]carbamoyl]phenyl]azetidine-1-carboxamide
CID 171835395
N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(dimethylamino)ethoxy]benzamide
CID 139371322
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-[4-[2-(diethylamino)ethoxy]phenyl]benzamide
CID 171835472
N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(butylamino)ethoxy]benzamide
CID 171835307
N-[3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-[2-(diethylamino)ethoxy]-3-fluorobenzamide
CID 139372028
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
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)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-3-piperidin-1-ylpropanamide
CID 139371142
N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-hydroxycyclohexyl]-4-[2-(diethylamino)ethoxy]-3-fluorobenzamide
CID 171835400

Frequently Asked Questions

What is the IUPAC name of N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-(dipropylcarbamoylamino)benzamide?
The IUPAC name of N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-(dipropylcarbamoylamino)benzamide (CID 171835227) is N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-(dipropylcarbamoylamino)benzamide.
What is the SMILES notation for N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-(dipropylcarbamoylamino)benzamide?
The canonical SMILES for N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-(dipropylcarbamoylamino)benzamide is CCCN(CCC)C(=O)Nc1ccc(C(=O)NC2C/C(=C\c3ccc(F)c(F)c3)C(=O)/C(=C/c3ccc(F)c(F)c3)C2)cc1.
What is the InChIKey of N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-(dipropylcarbamoylamino)benzamide?
The InChIKey is ASWWWPBTHJEMOG-FEZYOMQXSA-N. The full InChI is InChI=1S/C34H33F4N3O3/c1-3-13-41(14-4-2)34(44)40-26-9-7-23(8-10-26)33(43)39-27-19-24(15-21-5-11-28(35)30(37)17-21)32(42)25(20-27)16-22-6-12-29(36)31(38)18-22/h5-12,15-18,27H,3-4,13-14,19-20H2,1-2H3,(H,39,43)(H,40,44)/b24-15+,25-16+.
What are the key properties of N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-(dipropylcarbamoylamino)benzamide?
N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-(dipropylcarbamoylamino)benzamide has a molecular weight of 607.65 g/mol, XLogP of 7.53, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5E)-3,5-bis[(3,4-difluorophenyl)methylidene]-4-oxocyclohexyl]-4-(dipropylcarbamoylamino)benzamide is sourced from PubChem (CID 171835227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).