2-[[4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoyl]amino]ethyl 4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate

C48H33F6NO3S2 — CID 87302052

IUPAC2-[[4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoyl]amino]ethyl 4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate
SMILESO=C(NCCOC(=O)c1ccc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)cc1)c1ccc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)cc1
InChIInChI=1S/C48H33F6NO3S2/c49-47(50,51)37-9-1-5-29(23-37)25-39-27-35-7-3-11-41(43(35)59-39)31-13-17-33(18-14-31)45(56)55-21-22-58-46(57)34-19-15-32(16-20-34)42-12-4-8-36-28-40(60-44(36)42)26-30-6-2-10-38(24-30)48(52,53)54/h1-20,23-24,27-28H,21-22,25-26H2,(H,55,56)
InChIKeyCAAVQJXFQRSPFO-UHFFFAOYSA-N
MW849.92 g/mol
LogP13.26
Rot. Bonds11

About 2-[[4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoyl]amino]ethyl 4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate

2-[[4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoyl]amino]ethyl 4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate (PubChem CID 87302052) has the molecular formula C48H33F6NO3S2 and a molecular weight of 849.92 g/mol. Its IUPAC name is 2-[[4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoyl]amino]ethyl 4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate.

Molecular Properties

Compound Name2-[[4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoyl]amino]ethyl 4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate
PubChem CID87302052
Molecular FormulaC48H33F6NO3S2
Molecular Weight849.92 g/mol
Exact Mass849.18
IUPAC Name2-[[4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoyl]amino]ethyl 4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate
SMILESO=C(NCCOC(=O)c1ccc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)cc1)c1ccc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)cc1
InChIInChI=1S/C48H33F6NO3S2/c49-47(50,51)37-9-1-5-29(23-37)25-39-27-35-7-3-11-41(43(35)59-39)31-13-17-33(18-14-31)45(56)55-21-22-58-46(57)34-19-15-32(16-20-34)42-12-4-8-36-28-40(60-44(36)42)26-30-6-2-10-38(24-30)48(52,53)54/h1-20,23-24,27-28H,21-22,25-26H2,(H,55,56)
InChIKeyCAAVQJXFQRSPFO-UHFFFAOYSA-N
XLogP13.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.92
LogP ≤ 513.26
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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Related Compounds

N-(2-hydroxyethyl)-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
CID 59194084
2-fluoro-N-(2-methoxyethyl)-5-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
CID 59193851
methyl 2-[[3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoyl]amino]acetate
CID 59193803
N-(2-aminoprop-2-enyl)-6-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]pyridine-3-carboxamide
CID 70237678
N-(2-amino-2-oxoethyl)-2-methyl-3-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
CID 59193881
3-[2-[(3-chloro-4-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide
CID 59193820
3-[2-[hydroxy-[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide
CID 59193873
3-[3-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide
CID 59194094
N-(2-methoxyethyl)-3-[3-methyl-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzamide
CID 59194046
3-fluoro-5-[4-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]-N-(2-hydroxyethyl)benzamide
CID 59193808
3-[5-fluoro-2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoic acid
CID 68546644
3-[2-(bromomethyl)-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide;3-[2-[(4-chloro-3-fluorophenyl)methyl]-1-benzothiophen-7-yl]-N-(2-methoxyethyl)benzamide
CID 67190547

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoyl]amino]ethyl 4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate?
The IUPAC name of 2-[[4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoyl]amino]ethyl 4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate (CID 87302052) is 2-[[4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoyl]amino]ethyl 4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate.
What is the SMILES notation for 2-[[4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoyl]amino]ethyl 4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate?
The canonical SMILES for 2-[[4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoyl]amino]ethyl 4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate is O=C(NCCOC(=O)c1ccc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)cc1)c1ccc(-c2cccc3cc(Cc4cccc(C(F)(F)F)c4)sc23)cc1.
What is the InChIKey of 2-[[4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoyl]amino]ethyl 4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate?
The InChIKey is CAAVQJXFQRSPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33F6NO3S2/c49-47(50,51)37-9-1-5-29(23-37)25-39-27-35-7-3-11-41(43(35)59-39)31-13-17-33(18-14-31)45(56)55-21-22-58-46(57)34-19-15-32(16-20-34)42-12-4-8-36-28-40(60-44(36)42)26-30-6-2-10-38(24-30)48(52,53)54/h1-20,23-24,27-28H,21-22,25-26H2,(H,55,56).
What are the key properties of 2-[[4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoyl]amino]ethyl 4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate?
2-[[4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoyl]amino]ethyl 4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate has a molecular weight of 849.92 g/mol, XLogP of 13.26, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoyl]amino]ethyl 4-[2-[[3-(trifluoromethyl)phenyl]methyl]-1-benzothiophen-7-yl]benzoate is sourced from PubChem (CID 87302052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).