tert-butyl N-[2-[4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]ethyl]carbamate

C28H29F3N2O4 — CID 142090064

IUPACtert-butyl N-[2-[4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]ethyl]carbamate
SMILESCc1cccc(C(=O)Nc2ccc(OCCNC(=O)OC(C)(C)C)cc2)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H29F3N2O4/c1-18-6-5-7-23(24(18)19-8-10-20(11-9-19)28(29,30)31)25(34)33-21-12-14-22(15-13-21)36-17-16-32-26(35)37-27(2,3)4/h5-15H,16-17H2,1-4H3,(H,32,35)(H,33,34)
InChIKeyGUBKZXLGOLWZQF-UHFFFAOYSA-N
MW514.54 g/mol
LogP6.84
Rot. Bonds7

About tert-butyl N-[2-[4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]ethyl]carbamate

tert-butyl N-[2-[4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]ethyl]carbamate (PubChem CID 142090064) has the molecular formula C28H29F3N2O4 and a molecular weight of 514.54 g/mol. Its IUPAC name is tert-butyl N-[2-[4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]ethyl]carbamate
PubChem CID142090064
Molecular FormulaC28H29F3N2O4
Molecular Weight514.54 g/mol
Exact Mass514.21
IUPAC Nametert-butyl N-[2-[4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]ethyl]carbamate
SMILESCc1cccc(C(=O)Nc2ccc(OCCNC(=O)OC(C)(C)C)cc2)c1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H29F3N2O4/c1-18-6-5-7-23(24(18)19-8-10-20(11-9-19)28(29,30)31)25(34)33-21-12-14-22(15-13-21)36-17-16-32-26(35)37-27(2,3)4/h5-15H,16-17H2,1-4H3,(H,32,35)(H,33,34)
InChIKeyGUBKZXLGOLWZQF-UHFFFAOYSA-N
XLogP6.84
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.54
LogP ≤ 56.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[2-(4-methylphenoxy)ethyl]carbamate;ethane
CID 153377794
3-methyl-N-[6-(2-pyridin-2-ylethylamino)-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 142090076
tert-butyl N-[2-[4-(4-aminophenyl)phenoxy]ethyl]carbamate
CID 139950416
N-[4-(2-aminoethoxy)phenyl]-2-methylbenzamide
CID 28754762
N-[2-(4-methylphenoxy)ethyl]-4-(trifluoromethyl)benzamide
CID 8960957
tert-butyl N-[2-(4-pyridin-4-ylphenoxy)ethyl]carbamate
CID 176896349
tert-butyl N-[4-(2-phenoxyethylcarbamoyl)phenyl]carbamate
CID 27758271
[(2S)-5-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]-2,3-dihydro-1H-inden-2-yl]carbamic acid
CID 162577425
3-methyl-N-[6-[3-(propan-2-ylsulfonylamino)propylamino]-3-pyridinyl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 10186942
N-[2-(2,2-dimethylpropanoylamino)-2,3-dihydro-1H-inden-5-yl]-3-methyl-2-[4-(trifluoromethyl)phenyl]benzamide
CID 59943718
tert-butyl N-[2-[4-(4-methoxyphenyl)phenoxy]ethyl]carbamate
CID 139950407
N-[4-(2-hydroxyethoxy)phenyl]-2-methylbenzamide
CID 111116241

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]ethyl]carbamate (CID 142090064) is tert-butyl N-[2-[4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]ethyl]carbamate is Cc1cccc(C(=O)Nc2ccc(OCCNC(=O)OC(C)(C)C)cc2)c1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[2-[4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]ethyl]carbamate?
The InChIKey is GUBKZXLGOLWZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N2O4/c1-18-6-5-7-23(24(18)19-8-10-20(11-9-19)28(29,30)31)25(34)33-21-12-14-22(15-13-21)36-17-16-32-26(35)37-27(2,3)4/h5-15H,16-17H2,1-4H3,(H,32,35)(H,33,34).
What are the key properties of tert-butyl N-[2-[4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]ethyl]carbamate?
tert-butyl N-[2-[4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]ethyl]carbamate has a molecular weight of 514.54 g/mol, XLogP of 6.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[4-[[3-methyl-2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenoxy]ethyl]carbamate is sourced from PubChem (CID 142090064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).