3-fluoro-N-[3-[[3-(3-fluorophenyl)prop-2-enoylamino]methyl]phenyl]benzamide

C23H18F2N2O2 — CID 55894437

IUPAC3-fluoro-N-[3-[[3-(3-fluorophenyl)prop-2-enoylamino]methyl]phenyl]benzamide
SMILESO=C(C=Cc1cccc(F)c1)NCc1cccc(NC(=O)c2cccc(F)c2)c1
InChIInChI=1S/C23H18F2N2O2/c24-19-7-1-4-16(12-19)10-11-22(28)26-15-17-5-2-9-21(13-17)27-23(29)18-6-3-8-20(25)14-18/h1-14H,15H2,(H,26,28)(H,27,29)
InChIKeyDUXNIGLLVMVOGS-UHFFFAOYSA-N
MW392.41 g/mol
LogP4.55
Rot. Bonds6

About 3-fluoro-N-[3-[[3-(3-fluorophenyl)prop-2-enoylamino]methyl]phenyl]benzamide

3-fluoro-N-[3-[[3-(3-fluorophenyl)prop-2-enoylamino]methyl]phenyl]benzamide (PubChem CID 55894437) has the molecular formula C23H18F2N2O2 and a molecular weight of 392.41 g/mol. Its IUPAC name is 3-fluoro-N-[3-[[3-(3-fluorophenyl)prop-2-enoylamino]methyl]phenyl]benzamide.

Molecular Properties

Compound Name3-fluoro-N-[3-[[3-(3-fluorophenyl)prop-2-enoylamino]methyl]phenyl]benzamide
PubChem CID55894437
Molecular FormulaC23H18F2N2O2
Molecular Weight392.41 g/mol
Exact Mass392.13
IUPAC Name3-fluoro-N-[3-[[3-(3-fluorophenyl)prop-2-enoylamino]methyl]phenyl]benzamide
SMILESO=C(C=Cc1cccc(F)c1)NCc1cccc(NC(=O)c2cccc(F)c2)c1
InChIInChI=1S/C23H18F2N2O2/c24-19-7-1-4-16(12-19)10-11-22(28)26-15-17-5-2-9-21(13-17)27-23(29)18-6-3-8-20(25)14-18/h1-14H,15H2,(H,26,28)(H,27,29)
InChIKeyDUXNIGLLVMVOGS-UHFFFAOYSA-N
XLogP4.55
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]-3-fluorobenzamide
CID 55892908
N-[3-[[3-(3-ethoxy-4-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]-3-fluorobenzamide
CID 55982902
3-[[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]methyl]benzoic acid
CID 84761715
N-[3-[[3-[2-(difluoromethoxy)phenyl]prop-2-enoylamino]methyl]phenyl]-3-fluorobenzamide
CID 55893547
N-[3-[[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]-3-fluorobenzamide
CID 55893037
N-[3-[[[(E)-3-phenylprop-2-enoyl]amino]methyl]phenyl]pyridine-3-carboxamide
CID 108926500
4-fluoro-N-[3-[[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]methyl]phenyl]benzamide
CID 60535638
3-fluoro-N-[3-[[(2-hydroxy-2-methylpropanoyl)amino]methyl]phenyl]benzamide
CID 99834490
N-[3-[[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]methyl]phenyl]pyridine-4-carboxamide
CID 55903196
N-[3-(bromomethyl)phenyl]-3-fluorobenzamide
CID 114307159
3-fluoro-N-[3-[(2,3,3,3-tetrafluoropropanoylamino)methyl]phenyl]benzamide
CID 119039957
N-[3-[(cyclopropylamino)methyl]phenyl]-3-fluorobenzamide
CID 106910873

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[3-[[3-(3-fluorophenyl)prop-2-enoylamino]methyl]phenyl]benzamide?
The IUPAC name of 3-fluoro-N-[3-[[3-(3-fluorophenyl)prop-2-enoylamino]methyl]phenyl]benzamide (CID 55894437) is 3-fluoro-N-[3-[[3-(3-fluorophenyl)prop-2-enoylamino]methyl]phenyl]benzamide.
What is the SMILES notation for 3-fluoro-N-[3-[[3-(3-fluorophenyl)prop-2-enoylamino]methyl]phenyl]benzamide?
The canonical SMILES for 3-fluoro-N-[3-[[3-(3-fluorophenyl)prop-2-enoylamino]methyl]phenyl]benzamide is O=C(C=Cc1cccc(F)c1)NCc1cccc(NC(=O)c2cccc(F)c2)c1.
What is the InChIKey of 3-fluoro-N-[3-[[3-(3-fluorophenyl)prop-2-enoylamino]methyl]phenyl]benzamide?
The InChIKey is DUXNIGLLVMVOGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N2O2/c24-19-7-1-4-16(12-19)10-11-22(28)26-15-17-5-2-9-21(13-17)27-23(29)18-6-3-8-20(25)14-18/h1-14H,15H2,(H,26,28)(H,27,29).
What are the key properties of 3-fluoro-N-[3-[[3-(3-fluorophenyl)prop-2-enoylamino]methyl]phenyl]benzamide?
3-fluoro-N-[3-[[3-(3-fluorophenyl)prop-2-enoylamino]methyl]phenyl]benzamide has a molecular weight of 392.41 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[3-[[3-(3-fluorophenyl)prop-2-enoylamino]methyl]phenyl]benzamide is sourced from PubChem (CID 55894437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).