benzyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]benzoate

C28H28F3NO4 — CID 67186842

IUPACbenzyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]benzoate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(C(=O)OCc2ccccc2)cc1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H28F3NO4/c1-27(2,3)36-26(34)32(18-21-11-15-24(16-12-21)28(29,30)31)17-20-9-13-23(14-10-20)25(33)35-19-22-7-5-4-6-8-22/h4-16H,17-19H2,1-3H3
InChIKeyQJAWGGHVEDUJMF-UHFFFAOYSA-N
MW499.53 g/mol
LogP7.00
Rot. Bonds7

About benzyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]benzoate

benzyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]benzoate (PubChem CID 67186842) has the molecular formula C28H28F3NO4 and a molecular weight of 499.53 g/mol. Its IUPAC name is benzyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]benzoate.

Molecular Properties

Compound Namebenzyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]benzoate
PubChem CID67186842
Molecular FormulaC28H28F3NO4
Molecular Weight499.53 g/mol
Exact Mass499.20
IUPAC Namebenzyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]benzoate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(C(=O)OCc2ccccc2)cc1)Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C28H28F3NO4/c1-27(2,3)36-26(34)32(18-21-11-15-24(16-12-21)28(29,30)31)17-20-9-13-23(14-10-20)25(33)35-19-22-7-5-4-6-8-22/h4-16H,17-19H2,1-3H3
InChIKeyQJAWGGHVEDUJMF-UHFFFAOYSA-N
XLogP7.00
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.53
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 141074386
[4-(trifluoromethyl)phenyl]methyl 4-tert-butylbenzoate
CID 2743784
[2-(dibenzylamino)-2-oxoethyl] 4-tert-butylbenzoate
CID 7891947
[phenylmethoxycarbonyl(trifluoromethyl)amino] 4-(trifluoromethyl)benzoate
CID 164674995
(4-chlorophenyl)methyl 4-(trifluoromethyl)benzoate
CID 599354
tert-butyl N-[[4-(hydroxymethyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 166513816
[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]azanide
CID 144685183
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl tert-butyl carbonate
CID 12028342
tert-butyl 4-[2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-phenylmethoxycarbonylamino]ethyl]benzoate
CID 90281999
tert-butyl N-(3-amino-2-hydroxy-4-phenylbutyl)-N-[[3-(trifluoromethyl)phenyl]methyl]carbamate
CID 68823723
benzyl 4-[2-(dimethylamino)ethylsulfanyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoate
CID 144638748

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]benzoate?
The IUPAC name of benzyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]benzoate (CID 67186842) is benzyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]benzoate.
What is the SMILES notation for benzyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]benzoate?
The canonical SMILES for benzyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]benzoate is CC(C)(C)OC(=O)N(Cc1ccc(C(=O)OCc2ccccc2)cc1)Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of benzyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]benzoate?
The InChIKey is QJAWGGHVEDUJMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F3NO4/c1-27(2,3)36-26(34)32(18-21-11-15-24(16-12-21)28(29,30)31)17-20-9-13-23(14-10-20)25(33)35-19-22-7-5-4-6-8-22/h4-16H,17-19H2,1-3H3.
What are the key properties of benzyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]benzoate?
benzyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]benzoate has a molecular weight of 499.53 g/mol, XLogP of 7.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[(2-methylpropan-2-yl)oxycarbonyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]benzoate is sourced from PubChem (CID 67186842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).