N-[4-(4-acetamidoanilino)phenyl]-2,3,4-trifluorobenzamide

C21H16F3N3O2 — CID 112988382

IUPACN-[4-(4-acetamidoanilino)phenyl]-2,3,4-trifluorobenzamide
SMILESCC(=O)Nc1ccc(Nc2ccc(NC(=O)c3ccc(F)c(F)c3F)cc2)cc1
InChIInChI=1S/C21H16F3N3O2/c1-12(28)25-13-2-4-14(5-3-13)26-15-6-8-16(9-7-15)27-21(29)17-10-11-18(22)20(24)19(17)23/h2-11,26H,1H3,(H,25,28)(H,27,29)
InChIKeyIHILDMDVXNSAPG-UHFFFAOYSA-N
MW399.37 g/mol
LogP5.06
Rot. Bonds5

About N-[4-(4-acetamidoanilino)phenyl]-2,3,4-trifluorobenzamide

N-[4-(4-acetamidoanilino)phenyl]-2,3,4-trifluorobenzamide (PubChem CID 112988382) has the molecular formula C21H16F3N3O2 and a molecular weight of 399.37 g/mol. Its IUPAC name is N-[4-(4-acetamidoanilino)phenyl]-2,3,4-trifluorobenzamide.

Molecular Properties

Compound NameN-[4-(4-acetamidoanilino)phenyl]-2,3,4-trifluorobenzamide
PubChem CID112988382
Molecular FormulaC21H16F3N3O2
Molecular Weight399.37 g/mol
Exact Mass399.12
IUPAC NameN-[4-(4-acetamidoanilino)phenyl]-2,3,4-trifluorobenzamide
SMILESCC(=O)Nc1ccc(Nc2ccc(NC(=O)c3ccc(F)c(F)c3F)cc2)cc1
InChIInChI=1S/C21H16F3N3O2/c1-12(28)25-13-2-4-14(5-3-13)26-15-6-8-16(9-7-15)27-21(29)17-10-11-18(22)20(24)19(17)23/h2-11,26H,1H3,(H,25,28)(H,27,29)
InChIKeyIHILDMDVXNSAPG-UHFFFAOYSA-N
XLogP5.06
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.37
LogP ≤ 55.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N-[5-(4-chloroanilino)-2-pyridinyl]-2,3,4-trifluorobenzamide
CID 113033399
2,3,4-trifluoro-N-[4-(2-methylpropylamino)phenyl]benzamide
CID 112980375
2,3,4-trifluoro-N-[4-(N-methylanilino)phenyl]benzamide
CID 112986117
N-[4-(4-anilinoanilino)phenyl]-2,3,4,5-tetrafluorobenzamide
CID 170144431
N-[4-(4-chloroanilino)phenyl]acetamide
CID 71397904
2,3,4-trifluoro-N-(1-methyl-6-oxo-3-pyridinyl)benzamide
CID 110725048
2,3,4-trifluoro-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]benzamide
CID 94915286
N-[5-(3,4-difluoroanilino)-2-pyridinyl]-2,3,4-trifluorobenzamide
CID 113037612
N-(4-acetamidophenyl)-2,4-dichlorobenzamide
CID 786004
2,3,4-trifluoro-N-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]benzamide
CID 112502704
N-[4-(2,5-dioxoimidazolidin-4-yl)phenyl]-2,3,4-trifluorobenzamide
CID 110715272
N-[6-(4-acetamidoanilino)-3-pyridinyl]-2-fluorobenzamide
CID 113020547

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-acetamidoanilino)phenyl]-2,3,4-trifluorobenzamide?
The IUPAC name of N-[4-(4-acetamidoanilino)phenyl]-2,3,4-trifluorobenzamide (CID 112988382) is N-[4-(4-acetamidoanilino)phenyl]-2,3,4-trifluorobenzamide.
What is the SMILES notation for N-[4-(4-acetamidoanilino)phenyl]-2,3,4-trifluorobenzamide?
The canonical SMILES for N-[4-(4-acetamidoanilino)phenyl]-2,3,4-trifluorobenzamide is CC(=O)Nc1ccc(Nc2ccc(NC(=O)c3ccc(F)c(F)c3F)cc2)cc1.
What is the InChIKey of N-[4-(4-acetamidoanilino)phenyl]-2,3,4-trifluorobenzamide?
The InChIKey is IHILDMDVXNSAPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O2/c1-12(28)25-13-2-4-14(5-3-13)26-15-6-8-16(9-7-15)27-21(29)17-10-11-18(22)20(24)19(17)23/h2-11,26H,1H3,(H,25,28)(H,27,29).
What are the key properties of N-[4-(4-acetamidoanilino)phenyl]-2,3,4-trifluorobenzamide?
N-[4-(4-acetamidoanilino)phenyl]-2,3,4-trifluorobenzamide has a molecular weight of 399.37 g/mol, XLogP of 5.06, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-acetamidoanilino)phenyl]-2,3,4-trifluorobenzamide is sourced from PubChem (CID 112988382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).