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

C18H15F3N2O5 — CID 108930737

IUPACethyl [4-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2cccc(NC(=O)C(F)(F)F)c2)cc1
InChIInChI=1S/C18H15F3N2O5/c1-2-27-17(26)28-14-8-6-11(7-9-14)15(24)22-12-4-3-5-13(10-12)23-16(25)18(19,20)21/h3-10H,2H2,1H3,(H,22,24)(H,23,25)
InChIKeyPLOHYOHMWHGMSR-UHFFFAOYSA-N
MW396.32 g/mol
LogP3.97
Rot. Bonds5

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

ethyl [4-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamoyl]phenyl] carbonate (PubChem CID 108930737) has the molecular formula C18H15F3N2O5 and a molecular weight of 396.32 g/mol. Its IUPAC name is ethyl [4-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamoyl]phenyl] carbonate.

Molecular Properties

Compound Nameethyl [4-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamoyl]phenyl] carbonate
PubChem CID108930737
Molecular FormulaC18H15F3N2O5
Molecular Weight396.32 g/mol
Exact Mass396.09
IUPAC Nameethyl [4-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamoyl]phenyl] carbonate
SMILESCCOC(=O)Oc1ccc(C(=O)Nc2cccc(NC(=O)C(F)(F)F)c2)cc1
InChIInChI=1S/C18H15F3N2O5/c1-2-27-17(26)28-14-8-6-11(7-9-14)15(24)22-12-4-3-5-13(10-12)23-16(25)18(19,20)21/h3-10H,2H2,1H3,(H,22,24)(H,23,25)
InChIKeyPLOHYOHMWHGMSR-UHFFFAOYSA-N
XLogP3.97
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.32
LogP ≤ 53.97
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]methyl]phenyl]carbamoyl]phenyl] carbonate
CID 108931872
ethyl [4-[[3-[(4-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930745
ethyl [4-[[3-[(3-hydroxybenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930854
ethyl [4-[[3-[(2-fluorobenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930744
ethyl [4-[[3-[(2-methylbenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930848
ethyl [4-[[3-(2-ethylbutanoylamino)phenyl]carbamoyl]phenyl] carbonate
CID 108930824
ethyl [4-[[3-[[2-(3-methylphenyl)acetyl]amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930867
[4-[[3-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]carbamoyl]phenyl] ethyl carbonate
CID 108766993
[4-[[3-(adamantane-1-carbonylamino)phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108930855
[4-[(3-benzamidophenyl)methylcarbamoyl]phenyl] ethyl carbonate
CID 108932051
ethyl [4-[[3-[[(E)-3-(3-methylphenyl)prop-2-enoyl]amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930897
ethyl [4-[[4-[(4-methylbenzoyl)amino]phenyl]carbamoyl]phenyl] carbonate
CID 108930551

Frequently Asked Questions

What is the IUPAC name of ethyl [4-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamoyl]phenyl] carbonate?
The IUPAC name of ethyl [4-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamoyl]phenyl] carbonate (CID 108930737) is ethyl [4-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamoyl]phenyl] carbonate.
What is the SMILES notation for ethyl [4-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamoyl]phenyl] carbonate?
The canonical SMILES for ethyl [4-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamoyl]phenyl] carbonate is CCOC(=O)Oc1ccc(C(=O)Nc2cccc(NC(=O)C(F)(F)F)c2)cc1.
What is the InChIKey of ethyl [4-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamoyl]phenyl] carbonate?
The InChIKey is PLOHYOHMWHGMSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O5/c1-2-27-17(26)28-14-8-6-11(7-9-14)15(24)22-12-4-3-5-13(10-12)23-16(25)18(19,20)21/h3-10H,2H2,1H3,(H,22,24)(H,23,25).
What are the key properties of ethyl [4-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamoyl]phenyl] carbonate?
ethyl [4-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]carbamoyl]phenyl] carbonate has a molecular weight of 396.32 g/mol, XLogP of 3.97, 5 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]phenyl]carbamoyl]phenyl] carbonate is sourced from PubChem (CID 108930737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).