2-[2-(trifluoromethoxy)phenyl]ethyl N-[5-(7-acetamido-2,3-dihydro-1-benzofuran-5-yl)-5-oxopentyl]-N-tert-butylcarbamate

C29H35F3N2O6 — CID 91347000

IUPAC2-[2-(trifluoromethoxy)phenyl]ethyl N-[5-(7-acetamido-2,3-dihydro-1-benzofuran-5-yl)-5-oxopentyl]-N-tert-butylcarbamate
SMILESCC(=O)Nc1cc(C(=O)CCCCN(C(=O)OCCc2ccccc2OC(F)(F)F)C(C)(C)C)cc2c1OCC2
InChIInChI=1S/C29H35F3N2O6/c1-19(35)33-23-18-22(17-21-13-15-38-26(21)23)24(36)10-7-8-14-34(28(2,3)4)27(37)39-16-12-20-9-5-6-11-25(20)40-29(30,31)32/h5-6,9,11,17-18H,7-8,10,12-16H2,1-4H3,(H,33,35)
InChIKeyLTTJKNFLZMUEKH-UHFFFAOYSA-N
MW564.60 g/mol
LogP6.31
Rot. Bonds11

About 2-[2-(trifluoromethoxy)phenyl]ethyl N-[5-(7-acetamido-2,3-dihydro-1-benzofuran-5-yl)-5-oxopentyl]-N-tert-butylcarbamate

2-[2-(trifluoromethoxy)phenyl]ethyl N-[5-(7-acetamido-2,3-dihydro-1-benzofuran-5-yl)-5-oxopentyl]-N-tert-butylcarbamate (PubChem CID 91347000) has the molecular formula C29H35F3N2O6 and a molecular weight of 564.60 g/mol. Its IUPAC name is 2-[2-(trifluoromethoxy)phenyl]ethyl N-[5-(7-acetamido-2,3-dihydro-1-benzofuran-5-yl)-5-oxopentyl]-N-tert-butylcarbamate.

Molecular Properties

Compound Name2-[2-(trifluoromethoxy)phenyl]ethyl N-[5-(7-acetamido-2,3-dihydro-1-benzofuran-5-yl)-5-oxopentyl]-N-tert-butylcarbamate
PubChem CID91347000
Molecular FormulaC29H35F3N2O6
Molecular Weight564.60 g/mol
Exact Mass564.24
IUPAC Name2-[2-(trifluoromethoxy)phenyl]ethyl N-[5-(7-acetamido-2,3-dihydro-1-benzofuran-5-yl)-5-oxopentyl]-N-tert-butylcarbamate
SMILESCC(=O)Nc1cc(C(=O)CCCCN(C(=O)OCCc2ccccc2OC(F)(F)F)C(C)(C)C)cc2c1OCC2
InChIInChI=1S/C29H35F3N2O6/c1-19(35)33-23-18-22(17-21-13-15-38-26(21)23)24(36)10-7-8-14-34(28(2,3)4)27(37)39-16-12-20-9-5-6-11-25(20)40-29(30,31)32/h5-6,9,11,17-18H,7-8,10,12-16H2,1-4H3,(H,33,35)
InChIKeyLTTJKNFLZMUEKH-UHFFFAOYSA-N
XLogP6.31
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.60
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(trifluoromethoxy)phenyl]ethyl N-[5-(7-acetamido-2,3-dihydro-1-benzofuran-5-yl)-5-oxopentyl]-N-tert-butylcarbamate?
The IUPAC name of 2-[2-(trifluoromethoxy)phenyl]ethyl N-[5-(7-acetamido-2,3-dihydro-1-benzofuran-5-yl)-5-oxopentyl]-N-tert-butylcarbamate (CID 91347000) is 2-[2-(trifluoromethoxy)phenyl]ethyl N-[5-(7-acetamido-2,3-dihydro-1-benzofuran-5-yl)-5-oxopentyl]-N-tert-butylcarbamate.
What is the SMILES notation for 2-[2-(trifluoromethoxy)phenyl]ethyl N-[5-(7-acetamido-2,3-dihydro-1-benzofuran-5-yl)-5-oxopentyl]-N-tert-butylcarbamate?
The canonical SMILES for 2-[2-(trifluoromethoxy)phenyl]ethyl N-[5-(7-acetamido-2,3-dihydro-1-benzofuran-5-yl)-5-oxopentyl]-N-tert-butylcarbamate is CC(=O)Nc1cc(C(=O)CCCCN(C(=O)OCCc2ccccc2OC(F)(F)F)C(C)(C)C)cc2c1OCC2.
What is the InChIKey of 2-[2-(trifluoromethoxy)phenyl]ethyl N-[5-(7-acetamido-2,3-dihydro-1-benzofuran-5-yl)-5-oxopentyl]-N-tert-butylcarbamate?
The InChIKey is LTTJKNFLZMUEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N2O6/c1-19(35)33-23-18-22(17-21-13-15-38-26(21)23)24(36)10-7-8-14-34(28(2,3)4)27(37)39-16-12-20-9-5-6-11-25(20)40-29(30,31)32/h5-6,9,11,17-18H,7-8,10,12-16H2,1-4H3,(H,33,35).
What are the key properties of 2-[2-(trifluoromethoxy)phenyl]ethyl N-[5-(7-acetamido-2,3-dihydro-1-benzofuran-5-yl)-5-oxopentyl]-N-tert-butylcarbamate?
2-[2-(trifluoromethoxy)phenyl]ethyl N-[5-(7-acetamido-2,3-dihydro-1-benzofuran-5-yl)-5-oxopentyl]-N-tert-butylcarbamate has a molecular weight of 564.60 g/mol, XLogP of 6.31, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(trifluoromethoxy)phenyl]ethyl N-[5-(7-acetamido-2,3-dihydro-1-benzofuran-5-yl)-5-oxopentyl]-N-tert-butylcarbamate is sourced from PubChem (CID 91347000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).