tert-butyl N-[2-oxo-2-[2-[[[2-(trifluoromethyl)benzoyl]amino]methyl]anilino]ethyl]carbamate

C22H24F3N3O4 — CID 108918057

IUPACtert-butyl N-[2-oxo-2-[2-[[[2-(trifluoromethyl)benzoyl]amino]methyl]anilino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1ccccc1CNC(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C22H24F3N3O4/c1-21(2,3)32-20(31)27-13-18(29)28-17-11-7-4-8-14(17)12-26-19(30)15-9-5-6-10-16(15)22(23,24)25/h4-11H,12-13H2,1-3H3,(H,26,30)(H,27,31)(H,28,29)
InChIKeyULHYHDHTDYGJIV-UHFFFAOYSA-N
MW451.45 g/mol
LogP4.10
Rot. Bonds6

About tert-butyl N-[2-oxo-2-[2-[[[2-(trifluoromethyl)benzoyl]amino]methyl]anilino]ethyl]carbamate

tert-butyl N-[2-oxo-2-[2-[[[2-(trifluoromethyl)benzoyl]amino]methyl]anilino]ethyl]carbamate (PubChem CID 108918057) has the molecular formula C22H24F3N3O4 and a molecular weight of 451.45 g/mol. Its IUPAC name is tert-butyl N-[2-oxo-2-[2-[[[2-(trifluoromethyl)benzoyl]amino]methyl]anilino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-oxo-2-[2-[[[2-(trifluoromethyl)benzoyl]amino]methyl]anilino]ethyl]carbamate
PubChem CID108918057
Molecular FormulaC22H24F3N3O4
Molecular Weight451.45 g/mol
Exact Mass451.17
IUPAC Nametert-butyl N-[2-oxo-2-[2-[[[2-(trifluoromethyl)benzoyl]amino]methyl]anilino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)Nc1ccccc1CNC(=O)c1ccccc1C(F)(F)F
InChIInChI=1S/C22H24F3N3O4/c1-21(2,3)32-20(31)27-13-18(29)28-17-11-7-4-8-14(17)12-26-19(30)15-9-5-6-10-16(15)22(23,24)25/h4-11H,12-13H2,1-3H3,(H,26,30)(H,27,31)(H,28,29)
InChIKeyULHYHDHTDYGJIV-UHFFFAOYSA-N
XLogP4.10
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-oxo-2-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]anilino]ethyl]carbamate
CID 108917889
tert-butyl N-[2-[2-[[[2-(2-methylphenyl)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918147
tert-butyl N-[2-oxo-2-[3-[[2-(trifluoromethyl)benzoyl]amino]propylamino]ethyl]carbamate
CID 108918760
tert-butyl N-[2-[2-[(3-methoxypropanoylamino)methyl]anilino]-2-oxoethyl]carbamate
CID 108918087
tert-butyl N-[2-[2-[[(5-chloro-2-methoxybenzoyl)amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108917983
tert-butyl N-[2-[2-[[[(E)-4,4-dimethylpent-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918249
tert-butyl N-[2-[[2-[[2-(2-chlorophenyl)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918152
tert-butyl N-[2-[2-[[(2,3-dimethylquinoxaline-6-carbonyl)amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918041
tert-butyl N-[2-oxo-2-[[3-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]ethyl]carbamate
CID 108918452
2-methyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]benzamide
CID 2236832
tert-butyl N-[2-[2-[[3-(2-chlorophenyl)propanoylamino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918179
tert-butyl N-[2-[2-[[[2-(4-methylphenoxy)acetyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918105

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-oxo-2-[2-[[[2-(trifluoromethyl)benzoyl]amino]methyl]anilino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-oxo-2-[2-[[[2-(trifluoromethyl)benzoyl]amino]methyl]anilino]ethyl]carbamate (CID 108918057) is tert-butyl N-[2-oxo-2-[2-[[[2-(trifluoromethyl)benzoyl]amino]methyl]anilino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-oxo-2-[2-[[[2-(trifluoromethyl)benzoyl]amino]methyl]anilino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-oxo-2-[2-[[[2-(trifluoromethyl)benzoyl]amino]methyl]anilino]ethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)Nc1ccccc1CNC(=O)c1ccccc1C(F)(F)F.
What is the InChIKey of tert-butyl N-[2-oxo-2-[2-[[[2-(trifluoromethyl)benzoyl]amino]methyl]anilino]ethyl]carbamate?
The InChIKey is ULHYHDHTDYGJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O4/c1-21(2,3)32-20(31)27-13-18(29)28-17-11-7-4-8-14(17)12-26-19(30)15-9-5-6-10-16(15)22(23,24)25/h4-11H,12-13H2,1-3H3,(H,26,30)(H,27,31)(H,28,29).
What are the key properties of tert-butyl N-[2-oxo-2-[2-[[[2-(trifluoromethyl)benzoyl]amino]methyl]anilino]ethyl]carbamate?
tert-butyl N-[2-oxo-2-[2-[[[2-(trifluoromethyl)benzoyl]amino]methyl]anilino]ethyl]carbamate has a molecular weight of 451.45 g/mol, XLogP of 4.10, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-oxo-2-[2-[[[2-(trifluoromethyl)benzoyl]amino]methyl]anilino]ethyl]carbamate is sourced from PubChem (CID 108918057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).