tert-butyl N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(2-trimethylsilylethynyl)-1-benzofuran-2-yl]methyl]carbamate

C31H36F2N2O4Si — CID 163364010

IUPACtert-butyl N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(2-trimethylsilylethynyl)-1-benzofuran-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(C#C[Si](C)(C)C)c2o1
InChIInChI=1S/C31H36F2N2O4Si/c1-30(2,3)39-29(37)34-20-26-19-25-18-24(17-23(27(25)38-26)11-16-40(4,5)6)21-7-9-22(10-8-21)28(36)35-14-12-31(32,33)13-15-35/h7-10,17-19H,12-15,20H2,1-6H3,(H,34,37)
InChIKeyIZWOTUINQKPELN-UHFFFAOYSA-N
MW566.72 g/mol
LogP7.22
Rot. Bonds4

About tert-butyl N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(2-trimethylsilylethynyl)-1-benzofuran-2-yl]methyl]carbamate

tert-butyl N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(2-trimethylsilylethynyl)-1-benzofuran-2-yl]methyl]carbamate (PubChem CID 163364010) has the molecular formula C31H36F2N2O4Si and a molecular weight of 566.72 g/mol. Its IUPAC name is tert-butyl N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(2-trimethylsilylethynyl)-1-benzofuran-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(2-trimethylsilylethynyl)-1-benzofuran-2-yl]methyl]carbamate
PubChem CID163364010
Molecular FormulaC31H36F2N2O4Si
Molecular Weight566.72 g/mol
Exact Mass566.24
IUPAC Nametert-butyl N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(2-trimethylsilylethynyl)-1-benzofuran-2-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(C#C[Si](C)(C)C)c2o1
InChIInChI=1S/C31H36F2N2O4Si/c1-30(2,3)39-29(37)34-20-26-19-25-18-24(17-23(27(25)38-26)11-16-40(4,5)6)21-7-9-22(10-8-21)28(36)35-14-12-31(32,33)13-15-35/h7-10,17-19H,12-15,20H2,1-6H3,(H,34,37)
InChIKeyIZWOTUINQKPELN-UHFFFAOYSA-N
XLogP7.22
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.72
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(trifluoromethyl)-1-benzofuran-2-yl]methylcarbamic acid
CID 130176907
[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenoxy)-1-benzofuran-2-yl]methylcarbamic acid
CID 130177075
tert-butyl N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1,3-benzothiazol-2-yl]methyl]carbamate
CID 140827211
methyl 4-[7-bromo-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1-benzofuran-5-yl]benzoate
CID 163363997
[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(3-fluorophenoxy)-1-benzofuran-2-yl]methylcarbamic acid
CID 137370895
1-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)-1-benzofuran-2-yl]methyl]-3-(pyridin-3-ylmethyl)urea
CID 130176929
tert-butyl N-[3-[3-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-5-(trifluoromethyl)phenoxy]propyl]carbamate
CID 126601652
(4,4-difluoropiperidin-1-yl)-[4-[2-ethyl-7-(3-fluoro-5-methylphenyl)-1-benzofuran-5-yl]phenyl]methanone
CID 160677024
tert-butyl N-[[7-chloro-5-[4-(methylamino)phenyl]-1-benzofuran-2-yl]methyl]carbamate
CID 144770596
tert-butyl N-[[7-chloro-5-[2-fluoro-4-(3-fluoroazetidine-1-carbonyl)phenyl]-1-benzofuran-2-yl]methyl]carbamate
CID 126611427
N-[[5-[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]-7-(4-methylphenyl)-1-benzofuran-2-yl]methyl]formamide
CID 126611358
3-(6-amino-3-pyridinyl)-N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-pyridin-3-yl-1-benzofuran-2-yl]methyl]prop-2-enamide
CID 123736468

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(2-trimethylsilylethynyl)-1-benzofuran-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(2-trimethylsilylethynyl)-1-benzofuran-2-yl]methyl]carbamate (CID 163364010) is tert-butyl N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(2-trimethylsilylethynyl)-1-benzofuran-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(2-trimethylsilylethynyl)-1-benzofuran-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(2-trimethylsilylethynyl)-1-benzofuran-2-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cc2cc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(C#C[Si](C)(C)C)c2o1.
What is the InChIKey of tert-butyl N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(2-trimethylsilylethynyl)-1-benzofuran-2-yl]methyl]carbamate?
The InChIKey is IZWOTUINQKPELN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N2O4Si/c1-30(2,3)39-29(37)34-20-26-19-25-18-24(17-23(27(25)38-26)11-16-40(4,5)6)21-7-9-22(10-8-21)28(36)35-14-12-31(32,33)13-15-35/h7-10,17-19H,12-15,20H2,1-6H3,(H,34,37).
What are the key properties of tert-butyl N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(2-trimethylsilylethynyl)-1-benzofuran-2-yl]methyl]carbamate?
tert-butyl N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(2-trimethylsilylethynyl)-1-benzofuran-2-yl]methyl]carbamate has a molecular weight of 566.72 g/mol, XLogP of 7.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(2-trimethylsilylethynyl)-1-benzofuran-2-yl]methyl]carbamate is sourced from PubChem (CID 163364010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).