[3-[[2-[[(2,3,4-trifluorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate

C23H17F3N2O4 — CID 108928766

IUPAC[3-[[2-[[(2,3,4-trifluorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2ccccc2CNC(=O)c2ccc(F)c(F)c2F)c1
InChIInChI=1S/C23H17F3N2O4/c1-13(29)32-16-7-4-6-14(11-16)22(30)28-19-8-3-2-5-15(19)12-27-23(31)17-9-10-18(24)21(26)20(17)25/h2-11H,12H2,1H3,(H,27,31)(H,28,30)
InChIKeyQIRUQLAHQXYHKU-UHFFFAOYSA-N
MW442.39 g/mol
LogP4.21
Rot. Bonds6

About [3-[[2-[[(2,3,4-trifluorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate

[3-[[2-[[(2,3,4-trifluorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate (PubChem CID 108928766) has the molecular formula C23H17F3N2O4 and a molecular weight of 442.39 g/mol. Its IUPAC name is [3-[[2-[[(2,3,4-trifluorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[2-[[(2,3,4-trifluorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
PubChem CID108928766
Molecular FormulaC23H17F3N2O4
Molecular Weight442.39 g/mol
Exact Mass442.11
IUPAC Name[3-[[2-[[(2,3,4-trifluorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2ccccc2CNC(=O)c2ccc(F)c(F)c2F)c1
InChIInChI=1S/C23H17F3N2O4/c1-13(29)32-16-7-4-6-14(11-16)22(30)28-19-8-3-2-5-15(19)12-27-23(31)17-9-10-18(24)21(26)20(17)25/h2-11H,12H2,1H3,(H,27,31)(H,28,30)
InChIKeyQIRUQLAHQXYHKU-UHFFFAOYSA-N
XLogP4.21
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.39
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[[2-[(4-fluorobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928571
[3-[[2-[(3,5-dihydroxybenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928793
ethyl [4-[[2-[[(2,3,4-trifluorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931697
[3-[[2-[(3,4-dichlorobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928561
[3-[[2-[(2-sulfanylbenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928711
[3-[[2-[(pyrazine-2-carbonylamino)methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928778
[3-[[2-[(2-phenoxyacetyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928735
[3-[[2-[[2-(4-hydroxyphenoxy)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928616
[3-[[2-[[3-(2-methoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928840
2,3,4-trifluoro-N-[2-(methylaminomethyl)phenyl]benzamide
CID 79755148
[3-[[2-[[2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carbonyl]amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928633
2,3,4-trifluoro-N-[(2-fluorophenyl)methyl]benzamide
CID 110755457

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[[(2,3,4-trifluorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate?
The IUPAC name of [3-[[2-[[(2,3,4-trifluorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate (CID 108928766) is [3-[[2-[[(2,3,4-trifluorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[2-[[(2,3,4-trifluorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[2-[[(2,3,4-trifluorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)Nc2ccccc2CNC(=O)c2ccc(F)c(F)c2F)c1.
What is the InChIKey of [3-[[2-[[(2,3,4-trifluorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate?
The InChIKey is QIRUQLAHQXYHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O4/c1-13(29)32-16-7-4-6-14(11-16)22(30)28-19-8-3-2-5-15(19)12-27-23(31)17-9-10-18(24)21(26)20(17)25/h2-11H,12H2,1H3,(H,27,31)(H,28,30).
What are the key properties of [3-[[2-[[(2,3,4-trifluorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate?
[3-[[2-[[(2,3,4-trifluorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate has a molecular weight of 442.39 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[[(2,3,4-trifluorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 108928766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).