tert-butyl N-[2-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]amino]phenyl]carbamate;ethane

C23H28F3N3O4 — CID 176715043

IUPACtert-butyl N-[2-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]amino]phenyl]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(CNC(=O)C(F)(F)F)cc1
InChIInChI=1S/C21H22F3N3O4.C2H6/c1-20(2,3)31-19(30)27-16-7-5-4-6-15(16)26-17(28)14-10-8-13(9-11-14)12-25-18(29)21(22,23)24;1-2/h4-11H,12H2,1-3H3,(H,25,29)(H,26,28)(H,27,30);1-2H3
InChIKeyYWEMLCPNTNRYGC-UHFFFAOYSA-N
MW467.49 g/mol
LogP5.49
Rot. Bonds5

About tert-butyl N-[2-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]amino]phenyl]carbamate;ethane

tert-butyl N-[2-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]amino]phenyl]carbamate;ethane (PubChem CID 176715043) has the molecular formula C23H28F3N3O4 and a molecular weight of 467.49 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]amino]phenyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]amino]phenyl]carbamate;ethane
PubChem CID176715043
Molecular FormulaC23H28F3N3O4
Molecular Weight467.49 g/mol
Exact Mass467.20
IUPAC Nametert-butyl N-[2-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]amino]phenyl]carbamate;ethane
SMILESCC.CC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(CNC(=O)C(F)(F)F)cc1
InChIInChI=1S/C21H22F3N3O4.C2H6/c1-20(2,3)31-19(30)27-16-7-5-4-6-15(16)26-17(28)14-10-8-13(9-11-14)12-25-18(29)21(22,23)24;1-2/h4-11H,12H2,1-3H3,(H,25,29)(H,26,28)(H,27,30);1-2H3
InChIKeyYWEMLCPNTNRYGC-UHFFFAOYSA-N
XLogP5.49
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.49
LogP ≤ 55.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[2-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]amino]phenyl]carbamate;ethane with MolForge

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Related Compounds

tert-butyl N-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]phenyl]carbamate
CID 58930614
4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]benzoic acid
CID 68734535
tert-butyl 4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoate
CID 129218173
N-phenyl-4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzamide
CID 46915048
[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl N-(pyridin-3-ylmethyl)carbamate
CID 22668191
tert-butyl N-[4-(benzylcarbamoyl)phenyl]carbamate
CID 9041136
tert-butyl N-[[4-[[2-(2-amino-2-oxoethyl)sulfanylphenyl]carbamoyl]phenyl]methyl]carbamate
CID 46636864
tert-butyl N-[2-[[4-[[3-(4-methylpiperidin-1-yl)propylamino]methyl]benzoyl]amino]phenyl]carbamate
CID 58001102
tert-butyl N-[2-[[4-(1-hydroxypropyl)benzoyl]amino]phenyl]carbamate
CID 20786184
tert-butyl N-[2-(benzoylamino)phenyl]carbamate;yttrium;hydrate
CID 58001092
tert-butyl N-[[4-[(5-fluoro-2-methylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 9077789
tert-butyl N-[[4-[(2,4-difluorophenyl)carbamoyl]phenyl]methyl]carbamate
CID 9078733

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]amino]phenyl]carbamate;ethane?
The IUPAC name of tert-butyl N-[2-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]amino]phenyl]carbamate;ethane (CID 176715043) is tert-butyl N-[2-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]amino]phenyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[2-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]amino]phenyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[2-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]amino]phenyl]carbamate;ethane is CC.CC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(CNC(=O)C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[2-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]amino]phenyl]carbamate;ethane?
The InChIKey is YWEMLCPNTNRYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N3O4.C2H6/c1-20(2,3)31-19(30)27-16-7-5-4-6-15(16)26-17(28)14-10-8-13(9-11-14)12-25-18(29)21(22,23)24;1-2/h4-11H,12H2,1-3H3,(H,25,29)(H,26,28)(H,27,30);1-2H3.
What are the key properties of tert-butyl N-[2-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]amino]phenyl]carbamate;ethane?
tert-butyl N-[2-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]amino]phenyl]carbamate;ethane has a molecular weight of 467.49 g/mol, XLogP of 5.49, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]amino]phenyl]carbamate;ethane is sourced from PubChem (CID 176715043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).