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

C19H17F3N2O5 — CID 108931872

IUPACethyl [4-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2cccc(CNC(=O)C(F)(F)F)c2)cc1
InChIInChI=1S/C19H17F3N2O5/c1-2-28-18(27)29-15-8-6-13(7-9-15)16(25)24-14-5-3-4-12(10-14)11-23-17(26)19(20,21)22/h3-10H,2,11H2,1H3,(H,23,26)(H,24,25)
InChIKeyYAMHUPGFDSZTRI-UHFFFAOYSA-N
MW410.35 g/mol
LogP3.65
Rot. Bonds6

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

ethyl [4-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate (PubChem CID 108931872) has the molecular formula C19H17F3N2O5 and a molecular weight of 410.35 g/mol. Its IUPAC name is ethyl [4-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate
PubChem CID108931872
Molecular FormulaC19H17F3N2O5
Molecular Weight410.35 g/mol
Exact Mass410.11
IUPAC Nameethyl [4-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2cccc(CNC(=O)C(F)(F)F)c2)cc1
InChIInChI=1S/C19H17F3N2O5/c1-2-28-18(27)29-15-8-6-13(7-9-15)16(25)24-14-5-3-4-12(10-14)11-23-17(26)19(20,21)22/h3-10H,2,11H2,1H3,(H,23,26)(H,24,25)
InChIKeyYAMHUPGFDSZTRI-UHFFFAOYSA-N
XLogP3.65
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.35
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl [4-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930737
[4-[(3-benzamidophenyl)methylcarbamoyl]phenyl] ethyl carbonate
CID 108932051
[4-[[3-[[(3,5-dimethoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931918
ethyl [4-[[3-[[(3-hydroxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108932104
ethyl [4-[[3-[(4-oxopentanoylamino)methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108932100
ethyl [4-[[3-[[(2-hydroxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931936
ethyl [4-[[3-(propanoylamino)phenyl]methylcarbamoyl]phenyl] carbonate
CID 108932057
[4-[[3-[[[2-(4-chlorophenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108932142
ethyl [4-[[3-[(pyridine-3-carbonylamino)methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108926226
[4-[[3-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931976
ethyl [4-[[3-[[(2-thiophen-2-ylacetyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108932014
[4-[[3-[[4-(4-tert-butylphenoxy)butanoylamino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931998

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate (CID 108931872) is ethyl [4-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)Nc2cccc(CNC(=O)C(F)(F)F)c2)cc1.
What is the InChIKey of ethyl [4-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate?
The InChIKey is YAMHUPGFDSZTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N2O5/c1-2-28-18(27)29-15-8-6-13(7-9-15)16(25)24-14-5-3-4-12(10-14)11-23-17(26)19(20,21)22/h3-10H,2,11H2,1H3,(H,23,26)(H,24,25).
What are the key properties of ethyl [4-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate?
ethyl [4-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate has a molecular weight of 410.35 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl [4-[[3-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]carbamoyl]phenyl] carbonate is sourced from PubChem (CID 108931872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).