N-(2-methoxyethyl)-3-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1-benzothiophen-7-yl]benzamide

C25H21F3N2O3S — CID 59194030

IUPACN-(2-methoxyethyl)-3-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1-benzothiophen-7-yl]benzamide
SMILESCOCCNC(=O)c1cccc(-c2cccc3cc(COc4cc(C(F)(F)F)ccn4)sc23)c1
InChIInChI=1S/C25H21F3N2O3S/c1-32-11-10-30-24(31)18-6-2-4-16(12-18)21-7-3-5-17-13-20(34-23(17)21)15-33-22-14-19(8-9-29-22)25(26,27)28/h2-9,12-14H,10-11,15H2,1H3,(H,30,31)
InChIKeyTVTKSEAURUESJO-UHFFFAOYSA-N
MW486.52 g/mol
LogP5.94
Rot. Bonds8

About N-(2-methoxyethyl)-3-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1-benzothiophen-7-yl]benzamide

N-(2-methoxyethyl)-3-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1-benzothiophen-7-yl]benzamide (PubChem CID 59194030) has the molecular formula C25H21F3N2O3S and a molecular weight of 486.52 g/mol. Its IUPAC name is N-(2-methoxyethyl)-3-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1-benzothiophen-7-yl]benzamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-3-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1-benzothiophen-7-yl]benzamide
PubChem CID59194030
Molecular FormulaC25H21F3N2O3S
Molecular Weight486.52 g/mol
Exact Mass486.12
IUPAC NameN-(2-methoxyethyl)-3-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1-benzothiophen-7-yl]benzamide
SMILESCOCCNC(=O)c1cccc(-c2cccc3cc(COc4cc(C(F)(F)F)ccn4)sc23)c1
InChIInChI=1S/C25H21F3N2O3S/c1-32-11-10-30-24(31)18-6-2-4-16(12-18)21-7-3-5-17-13-20(34-23(17)21)15-33-22-14-19(8-9-29-22)25(26,27)28/h2-9,12-14H,10-11,15H2,1H3,(H,30,31)
InChIKeyTVTKSEAURUESJO-UHFFFAOYSA-N
XLogP5.94
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 N-(2-methoxyethyl)-3-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1-benzothiophen-7-yl]benzamide?
The IUPAC name of N-(2-methoxyethyl)-3-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1-benzothiophen-7-yl]benzamide (CID 59194030) is N-(2-methoxyethyl)-3-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1-benzothiophen-7-yl]benzamide.
What is the SMILES notation for N-(2-methoxyethyl)-3-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1-benzothiophen-7-yl]benzamide?
The canonical SMILES for N-(2-methoxyethyl)-3-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1-benzothiophen-7-yl]benzamide is COCCNC(=O)c1cccc(-c2cccc3cc(COc4cc(C(F)(F)F)ccn4)sc23)c1.
What is the InChIKey of N-(2-methoxyethyl)-3-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1-benzothiophen-7-yl]benzamide?
The InChIKey is TVTKSEAURUESJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O3S/c1-32-11-10-30-24(31)18-6-2-4-16(12-18)21-7-3-5-17-13-20(34-23(17)21)15-33-22-14-19(8-9-29-22)25(26,27)28/h2-9,12-14H,10-11,15H2,1H3,(H,30,31).
What are the key properties of N-(2-methoxyethyl)-3-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1-benzothiophen-7-yl]benzamide?
N-(2-methoxyethyl)-3-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1-benzothiophen-7-yl]benzamide has a molecular weight of 486.52 g/mol, XLogP of 5.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-3-[2-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1-benzothiophen-7-yl]benzamide is sourced from PubChem (CID 59194030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).