4-[3-[2-(4-methoxyphenyl)-2-(trifluoromethylsulfonylamino)ethyl]-1H-pyrrol-2-yl]-3-methylbenzamide

C22H22F3N3O4S — CID 123711629

IUPAC4-[3-[2-(4-methoxyphenyl)-2-(trifluoromethylsulfonylamino)ethyl]-1H-pyrrol-2-yl]-3-methylbenzamide
SMILESCOc1ccc(C(Cc2cc[nH]c2-c2ccc(C(N)=O)cc2C)NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C22H22F3N3O4S/c1-13-11-16(21(26)29)5-8-18(13)20-15(9-10-27-20)12-19(28-33(30,31)22(23,24)25)14-3-6-17(32-2)7-4-14/h3-11,19,27-28H,12H2,1-2H3,(H2,26,29)
InChIKeyUOCSWUWJVUSAEX-UHFFFAOYSA-N
MW481.50 g/mol
LogP3.82
Rot. Bonds8

About 4-[3-[2-(4-methoxyphenyl)-2-(trifluoromethylsulfonylamino)ethyl]-1H-pyrrol-2-yl]-3-methylbenzamide

4-[3-[2-(4-methoxyphenyl)-2-(trifluoromethylsulfonylamino)ethyl]-1H-pyrrol-2-yl]-3-methylbenzamide (PubChem CID 123711629) has the molecular formula C22H22F3N3O4S and a molecular weight of 481.50 g/mol. Its IUPAC name is 4-[3-[2-(4-methoxyphenyl)-2-(trifluoromethylsulfonylamino)ethyl]-1H-pyrrol-2-yl]-3-methylbenzamide.

Molecular Properties

Compound Name4-[3-[2-(4-methoxyphenyl)-2-(trifluoromethylsulfonylamino)ethyl]-1H-pyrrol-2-yl]-3-methylbenzamide
PubChem CID123711629
Molecular FormulaC22H22F3N3O4S
Molecular Weight481.50 g/mol
Exact Mass481.13
IUPAC Name4-[3-[2-(4-methoxyphenyl)-2-(trifluoromethylsulfonylamino)ethyl]-1H-pyrrol-2-yl]-3-methylbenzamide
SMILESCOc1ccc(C(Cc2cc[nH]c2-c2ccc(C(N)=O)cc2C)NS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C22H22F3N3O4S/c1-13-11-16(21(26)29)5-8-18(13)20-15(9-10-27-20)12-19(28-33(30,31)22(23,24)25)14-3-6-17(32-2)7-4-14/h3-11,19,27-28H,12H2,1-2H3,(H2,26,29)
InChIKeyUOCSWUWJVUSAEX-UHFFFAOYSA-N
XLogP3.82
TPSA114.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.50
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(4-methoxyphenyl)-2-(trifluoromethylsulfonylamino)ethyl]-1H-pyrrol-2-yl]-3-methylbenzamide?
The IUPAC name of 4-[3-[2-(4-methoxyphenyl)-2-(trifluoromethylsulfonylamino)ethyl]-1H-pyrrol-2-yl]-3-methylbenzamide (CID 123711629) is 4-[3-[2-(4-methoxyphenyl)-2-(trifluoromethylsulfonylamino)ethyl]-1H-pyrrol-2-yl]-3-methylbenzamide.
What is the SMILES notation for 4-[3-[2-(4-methoxyphenyl)-2-(trifluoromethylsulfonylamino)ethyl]-1H-pyrrol-2-yl]-3-methylbenzamide?
The canonical SMILES for 4-[3-[2-(4-methoxyphenyl)-2-(trifluoromethylsulfonylamino)ethyl]-1H-pyrrol-2-yl]-3-methylbenzamide is COc1ccc(C(Cc2cc[nH]c2-c2ccc(C(N)=O)cc2C)NS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of 4-[3-[2-(4-methoxyphenyl)-2-(trifluoromethylsulfonylamino)ethyl]-1H-pyrrol-2-yl]-3-methylbenzamide?
The InChIKey is UOCSWUWJVUSAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O4S/c1-13-11-16(21(26)29)5-8-18(13)20-15(9-10-27-20)12-19(28-33(30,31)22(23,24)25)14-3-6-17(32-2)7-4-14/h3-11,19,27-28H,12H2,1-2H3,(H2,26,29).
What are the key properties of 4-[3-[2-(4-methoxyphenyl)-2-(trifluoromethylsulfonylamino)ethyl]-1H-pyrrol-2-yl]-3-methylbenzamide?
4-[3-[2-(4-methoxyphenyl)-2-(trifluoromethylsulfonylamino)ethyl]-1H-pyrrol-2-yl]-3-methylbenzamide has a molecular weight of 481.50 g/mol, XLogP of 3.82, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(4-methoxyphenyl)-2-(trifluoromethylsulfonylamino)ethyl]-1H-pyrrol-2-yl]-3-methylbenzamide is sourced from PubChem (CID 123711629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).