tert-butyl N-[3-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]carbamate

C20H21F3N2O4 — CID 34555235

IUPACtert-butyl N-[3-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(C(=O)NCc2ccccc2OC(F)(F)F)c1
InChIInChI=1S/C20H21F3N2O4/c1-19(2,3)29-18(27)25-15-9-6-8-13(11-15)17(26)24-12-14-7-4-5-10-16(14)28-20(21,22)23/h4-11H,12H2,1-3H3,(H,24,26)(H,25,27)
InChIKeySQHDLPWFUBCUBW-UHFFFAOYSA-N
MW410.39 g/mol
LogP4.86
Rot. Bonds5

About tert-butyl N-[3-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]carbamate

tert-butyl N-[3-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]carbamate (PubChem CID 34555235) has the molecular formula C20H21F3N2O4 and a molecular weight of 410.39 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]carbamate
PubChem CID34555235
Molecular FormulaC20H21F3N2O4
Molecular Weight410.39 g/mol
Exact Mass410.15
IUPAC Nametert-butyl N-[3-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(C(=O)NCc2ccccc2OC(F)(F)F)c1
InChIInChI=1S/C20H21F3N2O4/c1-19(2,3)29-18(27)25-15-9-6-8-13(11-15)17(26)24-12-14-7-4-5-10-16(14)28-20(21,22)23/h4-11H,12H2,1-3H3,(H,24,26)(H,25,27)
InChIKeySQHDLPWFUBCUBW-UHFFFAOYSA-N
XLogP4.86
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-[[3-(trifluoromethyl)phenyl]methylcarbamoyl]phenyl]carbamate
CID 24536954
tert-butyl N-[3-[(4-methylphenyl)methylcarbamoyl]phenyl]carbamate
CID 7669388
3-(methylsulfamoyl)-N-[[2-(trifluoromethoxy)phenyl]methyl]benzamide
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tert-butyl N-[3-oxo-3-[[2-(trifluoromethoxy)phenyl]methylamino]propyl]carbamate
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tert-butyl N-[3-[[4-(2,2,2-trifluoroethoxy)phenyl]methylcarbamoyl]phenyl]carbamate
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tert-butyl N-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]carbamate
CID 9209931
tert-butyl N-[3-[[4-(methoxycarbonylamino)phenyl]carbamoyl]phenyl]carbamate
CID 55804923
tert-butyl N-[3-[[3-(methoxymethyl)phenyl]methylcarbamoyl]phenyl]carbamate
CID 46470838
tert-butyl N-[3-(3-methylbutylcarbamoyl)phenyl]carbamate
CID 27667153
tert-butyl N-[3-(tert-butylcarbamoyl)phenyl]carbamate
CID 51204750
tert-butyl N-[(2R)-3-methyl-1-oxo-1-[[2-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]carbamate
CID 54757703
N-[3-[[[2-(trifluoromethoxy)phenyl]methylcarbamoylamino]methyl]phenyl]acetamide
CID 86994660

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]carbamate (CID 34555235) is tert-butyl N-[3-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(C(=O)NCc2ccccc2OC(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[3-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]carbamate?
The InChIKey is SQHDLPWFUBCUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N2O4/c1-19(2,3)29-18(27)25-15-9-6-8-13(11-15)17(26)24-12-14-7-4-5-10-16(14)28-20(21,22)23/h4-11H,12H2,1-3H3,(H,24,26)(H,25,27).
What are the key properties of tert-butyl N-[3-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]carbamate?
tert-butyl N-[3-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]carbamate has a molecular weight of 410.39 g/mol, XLogP of 4.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[2-(trifluoromethoxy)phenyl]methylcarbamoyl]phenyl]carbamate is sourced from PubChem (CID 34555235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).