tert-butyl N-[2-oxo-2-[[3-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]ethyl]carbamate

C22H24F3N3O4 — CID 108918452

IUPACtert-butyl N-[2-oxo-2-[[3-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C22H24F3N3O4/c1-21(2,3)32-20(31)27-13-18(29)26-12-14-7-6-8-15(11-14)28-19(30)16-9-4-5-10-17(16)22(23,24)25/h4-11H,12-13H2,1-3H3,(H,26,29)(H,27,31)(H,28,30)
InChIKeyZSIPNPCXPYTZSJ-UHFFFAOYSA-N
MW451.45 g/mol
LogP4.10
Rot. Bonds6

About tert-butyl N-[2-oxo-2-[[3-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]ethyl]carbamate

tert-butyl N-[2-oxo-2-[[3-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]ethyl]carbamate (PubChem CID 108918452) has the molecular formula C22H24F3N3O4 and a molecular weight of 451.45 g/mol. Its IUPAC name is tert-butyl N-[2-oxo-2-[[3-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-oxo-2-[[3-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]ethyl]carbamate
PubChem CID108918452
Molecular FormulaC22H24F3N3O4
Molecular Weight451.45 g/mol
Exact Mass451.17
IUPAC Nametert-butyl N-[2-oxo-2-[[3-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1
InChIInChI=1S/C22H24F3N3O4/c1-21(2,3)32-20(31)27-13-18(29)26-12-14-7-6-8-15(11-14)28-19(30)16-9-4-5-10-17(16)22(23,24)25/h4-11H,12-13H2,1-3H3,(H,26,29)(H,27,31)(H,28,30)
InChIKeyZSIPNPCXPYTZSJ-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-[[3-[(2-methylbenzoyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918514
tert-butyl N-[2-oxo-2-[3-[[(2-phenylacetyl)amino]methyl]anilino]ethyl]carbamate
CID 108918347
tert-butyl N-[2-oxo-2-[3-[[2-(trifluoromethyl)benzoyl]amino]propylamino]ethyl]carbamate
CID 108918760
tert-butyl N-[2-[[3-[[2-(3-fluorophenyl)acetyl]amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918556
tert-butyl N-[3-[[3-[(2-iodobenzoyl)amino]phenyl]methylamino]-3-oxopropyl]carbamate
CID 108921195
tert-butyl N-[2-[[3-[(2-cyanoacetyl)amino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918277
tert-butyl N-[2-[3-[(2,2-dimethylpropanoylamino)methyl]anilino]-2-oxoethyl]carbamate
CID 108918539
tert-butyl N-[2-[[3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918374
tert-butyl N-[2-oxo-2-[2-[[[2-(trifluoromethyl)benzoyl]amino]methyl]anilino]ethyl]carbamate
CID 108918057
tert-butyl N-[2-[[3-[3-(2-bromophenyl)propanoylamino]phenyl]methylamino]-2-oxoethyl]carbamate
CID 108918576
tert-butyl N-[2-[[3-(hydroxymethyl)phenyl]methylamino]-2-oxoethyl]carbamate
CID 56826930
tert-butyl N-[2-[3-[[(2,6-dimethoxybenzoyl)amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918311

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-oxo-2-[[3-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-oxo-2-[[3-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]ethyl]carbamate (CID 108918452) is tert-butyl N-[2-oxo-2-[[3-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-oxo-2-[[3-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-oxo-2-[[3-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]ethyl]carbamate is CC(C)(C)OC(=O)NCC(=O)NCc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[2-oxo-2-[[3-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]ethyl]carbamate?
The InChIKey is ZSIPNPCXPYTZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N3O4/c1-21(2,3)32-20(31)27-13-18(29)26-12-14-7-6-8-15(11-14)28-19(30)16-9-4-5-10-17(16)22(23,24)25/h4-11H,12-13H2,1-3H3,(H,26,29)(H,27,31)(H,28,30).
What are the key properties of tert-butyl N-[2-oxo-2-[[3-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]ethyl]carbamate?
tert-butyl N-[2-oxo-2-[[3-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]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-[[3-[[2-(trifluoromethyl)benzoyl]amino]phenyl]methylamino]ethyl]carbamate is sourced from PubChem (CID 108918452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).