tert-butyl N-[[5-[4-fluoro-3-(2-hydroxyethylcarbamoyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate

C24H24F4N2O5 — CID 146887038

IUPACtert-butyl N-[[5-[4-fluoro-3-(2-hydroxyethylcarbamoyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc2cc(-c3ccc(F)c(C(=O)NCCO)c3)cc(C(F)(F)F)c2o1
InChIInChI=1S/C24H24F4N2O5/c1-23(2,3)35-22(33)30-12-16-9-15-8-14(11-18(20(15)34-16)24(26,27)28)13-4-5-19(25)17(10-13)21(32)29-6-7-31/h4-5,8-11,31H,6-7,12H2,1-3H3,(H,29,32)(H,30,33)
InChIKeySXJCIOAUEFRHEL-UHFFFAOYSA-N
MW496.46 g/mol
LogP5.00
Rot. Bonds6

About tert-butyl N-[[5-[4-fluoro-3-(2-hydroxyethylcarbamoyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate

tert-butyl N-[[5-[4-fluoro-3-(2-hydroxyethylcarbamoyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate (PubChem CID 146887038) has the molecular formula C24H24F4N2O5 and a molecular weight of 496.46 g/mol. Its IUPAC name is tert-butyl N-[[5-[4-fluoro-3-(2-hydroxyethylcarbamoyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[4-fluoro-3-(2-hydroxyethylcarbamoyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate
PubChem CID146887038
Molecular FormulaC24H24F4N2O5
Molecular Weight496.46 g/mol
Exact Mass496.16
IUPAC Nametert-butyl N-[[5-[4-fluoro-3-(2-hydroxyethylcarbamoyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc2cc(-c3ccc(F)c(C(=O)NCCO)c3)cc(C(F)(F)F)c2o1
InChIInChI=1S/C24H24F4N2O5/c1-23(2,3)35-22(33)30-12-16-9-15-8-14(11-18(20(15)34-16)24(26,27)28)13-4-5-19(25)17(10-13)21(32)29-6-7-31/h4-5,8-11,31H,6-7,12H2,1-3H3,(H,29,32)(H,30,33)
InChIKeySXJCIOAUEFRHEL-UHFFFAOYSA-N
XLogP5.00
TPSA100.80 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.46
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[[5-[4-fluoro-3-(2-hydroxyethylcarbamoyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[7-chloro-5-[4-fluoro-3-(2-hydroxyethylcarbamoyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate
CID 163898378
6-[2-(aminomethyl)-7-(trifluoromethyl)-1-benzofuran-5-yl]-3-fluoro-N-(2-hydroxyethyl)pyridine-2-carboxamide
CID 162596502
tert-butyl N-[[7-chloro-5-[4-(methylamino)phenyl]-1-benzofuran-2-yl]methyl]carbamate
CID 144770596
tert-butyl N-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethyl]carbamate
CID 129048291
methyl 4-[7-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-benzofuran-5-yl]benzoate
CID 163363997
tert-butyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate
CID 123568936
2-fluoro-N-(2-hydroxyethyl)-5-methylbenzamide
CID 62511184
tert-butyl N-[(2S)-1-[2-[[2-fluoro-5-(2-fluorophenyl)benzoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate
CID 129047852
tert-butyl N-[[7-chloro-5-[2-fluoro-4-(3-fluoroazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate
CID 126611427
tert-butyl N-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamate
CID 86617534
methyl 4-[2-[[[(E)-3-[6-(methoxymethyl)-3-pyridinyl]prop-2-enoyl]amino]methyl]-7-(trifluoromethyl)-1-benzofuran-5-yl]benzoate
CID 166912542
3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(trifluoromethyl)benzoic acid
CID 134417050

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[4-fluoro-3-(2-hydroxyethylcarbamoyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-[4-fluoro-3-(2-hydroxyethylcarbamoyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate (CID 146887038) is tert-butyl N-[[5-[4-fluoro-3-(2-hydroxyethylcarbamoyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-[4-fluoro-3-(2-hydroxyethylcarbamoyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-[4-fluoro-3-(2-hydroxyethylcarbamoyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cc2cc(-c3ccc(F)c(C(=O)NCCO)c3)cc(C(F)(F)F)c2o1.
What is the InChIKey of tert-butyl N-[[5-[4-fluoro-3-(2-hydroxyethylcarbamoyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate?
The InChIKey is SXJCIOAUEFRHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F4N2O5/c1-23(2,3)35-22(33)30-12-16-9-15-8-14(11-18(20(15)34-16)24(26,27)28)13-4-5-19(25)17(10-13)21(32)29-6-7-31/h4-5,8-11,31H,6-7,12H2,1-3H3,(H,29,32)(H,30,33).
What are the key properties of tert-butyl N-[[5-[4-fluoro-3-(2-hydroxyethylcarbamoyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate?
tert-butyl N-[[5-[4-fluoro-3-(2-hydroxyethylcarbamoyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate has a molecular weight of 496.46 g/mol, XLogP of 5.00, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[4-fluoro-3-(2-hydroxyethylcarbamoyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate is sourced from PubChem (CID 146887038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).