N-[3-[[3-[2-(difluoromethoxy)phenyl]prop-2-enoylamino]methyl]phenyl]-3-fluorobenzamide

C24H19F3N2O3 — CID 55893547

IUPACN-[3-[[3-[2-(difluoromethoxy)phenyl]prop-2-enoylamino]methyl]phenyl]-3-fluorobenzamide
SMILESO=C(C=Cc1ccccc1OC(F)F)NCc1cccc(NC(=O)c2cccc(F)c2)c1
InChIInChI=1S/C24H19F3N2O3/c25-19-8-4-7-18(14-19)23(31)29-20-9-3-5-16(13-20)15-28-22(30)12-11-17-6-1-2-10-21(17)32-24(26)27/h1-14,24H,15H2,(H,28,30)(H,29,31)
InChIKeyUGGQETVRGOPSFP-UHFFFAOYSA-N
MW440.42 g/mol
LogP5.01
Rot. Bonds8

About N-[3-[[3-[2-(difluoromethoxy)phenyl]prop-2-enoylamino]methyl]phenyl]-3-fluorobenzamide

N-[3-[[3-[2-(difluoromethoxy)phenyl]prop-2-enoylamino]methyl]phenyl]-3-fluorobenzamide (PubChem CID 55893547) has the molecular formula C24H19F3N2O3 and a molecular weight of 440.42 g/mol. Its IUPAC name is N-[3-[[3-[2-(difluoromethoxy)phenyl]prop-2-enoylamino]methyl]phenyl]-3-fluorobenzamide.

Molecular Properties

Compound NameN-[3-[[3-[2-(difluoromethoxy)phenyl]prop-2-enoylamino]methyl]phenyl]-3-fluorobenzamide
PubChem CID55893547
Molecular FormulaC24H19F3N2O3
Molecular Weight440.42 g/mol
Exact Mass440.13
IUPAC NameN-[3-[[3-[2-(difluoromethoxy)phenyl]prop-2-enoylamino]methyl]phenyl]-3-fluorobenzamide
SMILESO=C(C=Cc1ccccc1OC(F)F)NCc1cccc(NC(=O)c2cccc(F)c2)c1
InChIInChI=1S/C24H19F3N2O3/c25-19-8-4-7-18(14-19)23(31)29-20-9-3-5-16(13-20)15-28-22(30)12-11-17-6-1-2-10-21(17)32-24(26)27/h1-14,24H,15H2,(H,28,30)(H,29,31)
InChIKeyUGGQETVRGOPSFP-UHFFFAOYSA-N
XLogP5.01
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.42
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-N-[3-[[3-(3-fluorophenyl)prop-2-enoylamino]methyl]phenyl]benzamide
CID 55894437
N-[3-[[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]-3-fluorobenzamide
CID 55893037
N-[3-[[[(E)-3-(3,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]-3-fluorobenzamide
CID 55892908
3-[2-(difluoromethoxy)phenyl]-N-[(3-nitrophenyl)methyl]prop-2-enamide
CID 103598747
N-[3-[[3-(3-ethoxy-4-methoxyphenyl)prop-2-enoylamino]methyl]phenyl]-3-fluorobenzamide
CID 55982902
4-[[[(E)-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]amino]methyl]-N-methylbenzamide
CID 55591130
3-fluoro-N-[3-[(2,3,3,3-tetrafluoropropanoylamino)methyl]phenyl]benzamide
CID 119039957
(E)-3-[2-(difluoromethoxy)phenyl]-N-[(2-fluorophenyl)methyl]prop-2-enamide
CID 134036355
[3-[[3-[[[(E)-3-(2-bromophenyl)prop-2-enoyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108929267
2-cyano-N-[3-[[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]acetamide
CID 108924171
N-[3-[[[2-(2-cyanophenoxy)-3-methylbutanoyl]amino]methyl]phenyl]-3-fluorobenzamide
CID 55947736
(E)-3-[2-(difluoromethoxy)phenyl]-N-[(2S)-2-(dimethylamino)-2-(3-fluorophenyl)ethyl]prop-2-enamide
CID 39957610

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-[2-(difluoromethoxy)phenyl]prop-2-enoylamino]methyl]phenyl]-3-fluorobenzamide?
The IUPAC name of N-[3-[[3-[2-(difluoromethoxy)phenyl]prop-2-enoylamino]methyl]phenyl]-3-fluorobenzamide (CID 55893547) is N-[3-[[3-[2-(difluoromethoxy)phenyl]prop-2-enoylamino]methyl]phenyl]-3-fluorobenzamide.
What is the SMILES notation for N-[3-[[3-[2-(difluoromethoxy)phenyl]prop-2-enoylamino]methyl]phenyl]-3-fluorobenzamide?
The canonical SMILES for N-[3-[[3-[2-(difluoromethoxy)phenyl]prop-2-enoylamino]methyl]phenyl]-3-fluorobenzamide is O=C(C=Cc1ccccc1OC(F)F)NCc1cccc(NC(=O)c2cccc(F)c2)c1.
What is the InChIKey of N-[3-[[3-[2-(difluoromethoxy)phenyl]prop-2-enoylamino]methyl]phenyl]-3-fluorobenzamide?
The InChIKey is UGGQETVRGOPSFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O3/c25-19-8-4-7-18(14-19)23(31)29-20-9-3-5-16(13-20)15-28-22(30)12-11-17-6-1-2-10-21(17)32-24(26)27/h1-14,24H,15H2,(H,28,30)(H,29,31).
What are the key properties of N-[3-[[3-[2-(difluoromethoxy)phenyl]prop-2-enoylamino]methyl]phenyl]-3-fluorobenzamide?
N-[3-[[3-[2-(difluoromethoxy)phenyl]prop-2-enoylamino]methyl]phenyl]-3-fluorobenzamide has a molecular weight of 440.42 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-[2-(difluoromethoxy)phenyl]prop-2-enoylamino]methyl]phenyl]-3-fluorobenzamide is sourced from PubChem (CID 55893547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).