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

C24H19F3N2O5 — CID 108931697

IUPACethyl [4-[[2-[[(2,3,4-trifluorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2ccccc2CNC(=O)c2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C24H19F3N2O5/c1-2-33-24(32)34-16-9-7-14(8-10-16)22(30)29-19-6-4-3-5-15(19)13-28-23(31)17-11-12-18(25)21(27)20(17)26/h3-12H,2,13H2,1H3,(H,28,31)(H,29,30)
InChIKeyPPERMWZKWIIISP-UHFFFAOYSA-N
MW472.42 g/mol
LogP4.82
Rot. Bonds7

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

ethyl [4-[[2-[[(2,3,4-trifluorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate (PubChem CID 108931697) has the molecular formula C24H19F3N2O5 and a molecular weight of 472.42 g/mol. Its IUPAC name is ethyl [4-[[2-[[(2,3,4-trifluorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[[2-[[(2,3,4-trifluorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate
PubChem CID108931697
Molecular FormulaC24H19F3N2O5
Molecular Weight472.42 g/mol
Exact Mass472.12
IUPAC Nameethyl [4-[[2-[[(2,3,4-trifluorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2ccccc2CNC(=O)c2ccc(F)c(F)c2F)cc1
InChIInChI=1S/C24H19F3N2O5/c1-2-33-24(32)34-16-9-7-14(8-10-16)22(30)29-19-6-4-3-5-15(19)13-28-23(31)17-11-12-18(25)21(27)20(17)26/h3-12H,2,13H2,1H3,(H,28,31)(H,29,30)
InChIKeyPPERMWZKWIIISP-UHFFFAOYSA-N
XLogP4.82
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.42
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl [4-[[2-[[(2,3,4-trifluorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl [4-[[2-[[(2-fluorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931509
ethyl [4-[[2-[[[2-(2-fluorophenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931747
[4-[(2-benzamidophenyl)methylcarbamoyl]phenyl] ethyl carbonate
CID 108931674
[4-[[2-[[(4-ethoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931575
[4-[[2-[(2-chloro-6-fluorobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] ethyl carbonate
CID 108931734
ethyl [4-[[2-[(2-ethylbutanoylamino)methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931667
[4-[[2-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931639
[4-[[2-[[(3,4-dichlorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931501
[3-[[2-[[(2,3,4-trifluorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928766
ethyl [4-[[2-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931523
ethyl [4-[[2-(pentanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate
CID 108931664
ethyl [4-[[2-[[2-(2-methylphenyl)acetyl]amino]phenyl]methylcarbamoyl]phenyl] carbonate
CID 108931742

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[[2-[[(2,3,4-trifluorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[[2-[[(2,3,4-trifluorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate (CID 108931697) is ethyl [4-[[2-[[(2,3,4-trifluorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[[2-[[(2,3,4-trifluorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[[2-[[(2,3,4-trifluorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)Nc2ccccc2CNC(=O)c2ccc(F)c(F)c2F)cc1.
What is the InChIKey of ethyl [4-[[2-[[(2,3,4-trifluorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate?
The InChIKey is PPERMWZKWIIISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O5/c1-2-33-24(32)34-16-9-7-14(8-10-16)22(30)29-19-6-4-3-5-15(19)13-28-23(31)17-11-12-18(25)21(27)20(17)26/h3-12H,2,13H2,1H3,(H,28,31)(H,29,30).
What are the key properties of ethyl [4-[[2-[[(2,3,4-trifluorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate?
ethyl [4-[[2-[[(2,3,4-trifluorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate has a molecular weight of 472.42 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[[2-[[(2,3,4-trifluorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate is sourced from PubChem (CID 108931697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).