[2-[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]-N-(piperidin-4-ylmethyl)anilino]acetyl] 2,2,2-trifluoroacetate

C31H27F5N2O5 — CID 118872696

IUPAC[2-[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]-N-(piperidin-4-ylmethyl)anilino]acetyl] 2,2,2-trifluoroacetate
SMILESO=C(CN(CC1CCNCC1)c1cccc(COc2ccc(-c3cc(F)c(F)c4ccoc34)cc2)c1)OC(=O)C(F)(F)F
InChIInChI=1S/C31H27F5N2O5/c32-26-15-25(29-24(28(26)33)10-13-41-29)21-4-6-23(7-5-21)42-18-20-2-1-3-22(14-20)38(16-19-8-11-37-12-9-19)17-27(39)43-30(40)31(34,35)36/h1-7,10,13-15,19,37H,8-9,11-12,16-18H2
InChIKeyIPAMUJMWTKQXRO-UHFFFAOYSA-N
MW602.56 g/mol
LogP6.40
Rot. Bonds9

About [2-[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]-N-(piperidin-4-ylmethyl)anilino]acetyl] 2,2,2-trifluoroacetate

[2-[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]-N-(piperidin-4-ylmethyl)anilino]acetyl] 2,2,2-trifluoroacetate (PubChem CID 118872696) has the molecular formula C31H27F5N2O5 and a molecular weight of 602.56 g/mol. Its IUPAC name is [2-[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]-N-(piperidin-4-ylmethyl)anilino]acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]-N-(piperidin-4-ylmethyl)anilino]acetyl] 2,2,2-trifluoroacetate
PubChem CID118872696
Molecular FormulaC31H27F5N2O5
Molecular Weight602.56 g/mol
Exact Mass602.18
IUPAC Name[2-[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]-N-(piperidin-4-ylmethyl)anilino]acetyl] 2,2,2-trifluoroacetate
SMILESO=C(CN(CC1CCNCC1)c1cccc(COc2ccc(-c3cc(F)c(F)c4ccoc34)cc2)c1)OC(=O)C(F)(F)F
InChIInChI=1S/C31H27F5N2O5/c32-26-15-25(29-24(28(26)33)10-13-41-29)21-4-6-23(7-5-21)42-18-20-2-1-3-22(14-20)38(16-19-8-11-37-12-9-19)17-27(39)43-30(40)31(34,35)36/h1-7,10,13-15,19,37H,8-9,11-12,16-18H2
InChIKeyIPAMUJMWTKQXRO-UHFFFAOYSA-N
XLogP6.40
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.56
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]-N-(piperidin-4-ylmethyl)anilino]acetyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]-N-(piperidin-4-ylmethyl)anilino]acetyl] 2,2,2-trifluoroacetate (CID 118872696) is [2-[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]-N-(piperidin-4-ylmethyl)anilino]acetyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]-N-(piperidin-4-ylmethyl)anilino]acetyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]-N-(piperidin-4-ylmethyl)anilino]acetyl] 2,2,2-trifluoroacetate is O=C(CN(CC1CCNCC1)c1cccc(COc2ccc(-c3cc(F)c(F)c4ccoc34)cc2)c1)OC(=O)C(F)(F)F.
What is the InChIKey of [2-[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]-N-(piperidin-4-ylmethyl)anilino]acetyl] 2,2,2-trifluoroacetate?
The InChIKey is IPAMUJMWTKQXRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F5N2O5/c32-26-15-25(29-24(28(26)33)10-13-41-29)21-4-6-23(7-5-21)42-18-20-2-1-3-22(14-20)38(16-19-8-11-37-12-9-19)17-27(39)43-30(40)31(34,35)36/h1-7,10,13-15,19,37H,8-9,11-12,16-18H2.
What are the key properties of [2-[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]-N-(piperidin-4-ylmethyl)anilino]acetyl] 2,2,2-trifluoroacetate?
[2-[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]-N-(piperidin-4-ylmethyl)anilino]acetyl] 2,2,2-trifluoroacetate has a molecular weight of 602.56 g/mol, XLogP of 6.40, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]-N-(piperidin-4-ylmethyl)anilino]acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 118872696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).