N-[4-[[3-(4-fluorophenyl)prop-2-enoylamino]carbamoyl]phenyl]benzamide

C23H18FN3O3 — CID 3299354

IUPACN-[4-[[3-(4-fluorophenyl)prop-2-enoylamino]carbamoyl]phenyl]benzamide
SMILESO=C(C=Cc1ccc(F)cc1)NNC(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C23H18FN3O3/c24-19-11-6-16(7-12-19)8-15-21(28)26-27-23(30)18-9-13-20(14-10-18)25-22(29)17-4-2-1-3-5-17/h1-15H,(H,25,29)(H,26,28)(H,27,30)
InChIKeyFVLCEQURBAVHJC-UHFFFAOYSA-N
MW403.41 g/mol
LogP3.55
Rot. Bonds5

About N-[4-[[3-(4-fluorophenyl)prop-2-enoylamino]carbamoyl]phenyl]benzamide

N-[4-[[3-(4-fluorophenyl)prop-2-enoylamino]carbamoyl]phenyl]benzamide (PubChem CID 3299354) has the molecular formula C23H18FN3O3 and a molecular weight of 403.41 g/mol. Its IUPAC name is N-[4-[[3-(4-fluorophenyl)prop-2-enoylamino]carbamoyl]phenyl]benzamide.

Molecular Properties

Compound NameN-[4-[[3-(4-fluorophenyl)prop-2-enoylamino]carbamoyl]phenyl]benzamide
PubChem CID3299354
Molecular FormulaC23H18FN3O3
Molecular Weight403.41 g/mol
Exact Mass403.13
IUPAC NameN-[4-[[3-(4-fluorophenyl)prop-2-enoylamino]carbamoyl]phenyl]benzamide
SMILESO=C(C=Cc1ccc(F)cc1)NNC(=O)c1ccc(NC(=O)c2ccccc2)cc1
InChIInChI=1S/C23H18FN3O3/c24-19-11-6-16(7-12-19)8-15-21(28)26-27-23(30)18-9-13-20(14-10-18)25-22(29)17-4-2-1-3-5-17/h1-15H,(H,25,29)(H,26,28)(H,27,30)
InChIKeyFVLCEQURBAVHJC-UHFFFAOYSA-N
XLogP3.55
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[[3-(4-fluorophenyl)prop-2-enoylamino]carbamoyl]phenyl]cyclopropanecarboxamide
CID 3415517
1-(4-fluorophenyl)-3-[[(E)-3-phenylprop-2-enoyl]amino]thiourea
CID 9469508
4-benzoyl-N-(4-fluorophenyl)benzamide
CID 2315903
4-tert-butyl-N-[4-[[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]carbamoyl]phenyl]benzamide
CID 17195607
4-fluoro-N'-[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]benzohydrazide
CID 8870842
N-[[(4-benzamidobenzoyl)amino]carbamothioyl]-4-fluorobenzamide
CID 3503580
N-[4-[[3-(4-methoxyphenyl)prop-2-enoylamino]carbamoyl]phenyl]-3-methylbenzamide
CID 3316450
N'-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]-4-fluorobenzohydrazide
CID 7946032
4-chloro-N'-[(E)-3-phenylprop-2-enoyl]benzohydrazide
CID 959776
N-(4-fluorophenyl)-3-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]benzamide
CID 26158897
4-tert-butyl-N'-[(E)-3-phenylprop-2-enoyl]benzohydrazide
CID 923514
4-tert-butyl-N-[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]benzamide
CID 2173598

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(4-fluorophenyl)prop-2-enoylamino]carbamoyl]phenyl]benzamide?
The IUPAC name of N-[4-[[3-(4-fluorophenyl)prop-2-enoylamino]carbamoyl]phenyl]benzamide (CID 3299354) is N-[4-[[3-(4-fluorophenyl)prop-2-enoylamino]carbamoyl]phenyl]benzamide.
What is the SMILES notation for N-[4-[[3-(4-fluorophenyl)prop-2-enoylamino]carbamoyl]phenyl]benzamide?
The canonical SMILES for N-[4-[[3-(4-fluorophenyl)prop-2-enoylamino]carbamoyl]phenyl]benzamide is O=C(C=Cc1ccc(F)cc1)NNC(=O)c1ccc(NC(=O)c2ccccc2)cc1.
What is the InChIKey of N-[4-[[3-(4-fluorophenyl)prop-2-enoylamino]carbamoyl]phenyl]benzamide?
The InChIKey is FVLCEQURBAVHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN3O3/c24-19-11-6-16(7-12-19)8-15-21(28)26-27-23(30)18-9-13-20(14-10-18)25-22(29)17-4-2-1-3-5-17/h1-15H,(H,25,29)(H,26,28)(H,27,30).
What are the key properties of N-[4-[[3-(4-fluorophenyl)prop-2-enoylamino]carbamoyl]phenyl]benzamide?
N-[4-[[3-(4-fluorophenyl)prop-2-enoylamino]carbamoyl]phenyl]benzamide has a molecular weight of 403.41 g/mol, XLogP of 3.55, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-(4-fluorophenyl)prop-2-enoylamino]carbamoyl]phenyl]benzamide is sourced from PubChem (CID 3299354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).