1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[2-(dimethylamino)-2-oxoethyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide

C24H23ClF3N3O4S — CID 45279184

IUPAC1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[2-(dimethylamino)-2-oxoethyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cc(CC(=O)N(C)C)n1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C24H23ClF3N3O4S/c1-14-19(23(33)29-16-6-8-18(9-7-16)36(4,34)35)12-17(13-22(32)30(2)3)31(14)21-10-5-15(25)11-20(21)24(26,27)28/h5-12H,13H2,1-4H3,(H,29,33)
InChIKeyMACHUEDVRAGBRU-UHFFFAOYSA-N
MW541.98 g/mol
LogP4.74
Rot. Bonds6

About 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[2-(dimethylamino)-2-oxoethyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide

1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[2-(dimethylamino)-2-oxoethyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide (PubChem CID 45279184) has the molecular formula C24H23ClF3N3O4S and a molecular weight of 541.98 g/mol. Its IUPAC name is 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[2-(dimethylamino)-2-oxoethyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[2-(dimethylamino)-2-oxoethyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
PubChem CID45279184
Molecular FormulaC24H23ClF3N3O4S
Molecular Weight541.98 g/mol
Exact Mass541.10
IUPAC Name1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[2-(dimethylamino)-2-oxoethyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cc(CC(=O)N(C)C)n1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C24H23ClF3N3O4S/c1-14-19(23(33)29-16-6-8-18(9-7-16)36(4,34)35)12-17(13-22(32)30(2)3)31(14)21-10-5-15(25)11-20(21)24(26,27)28/h5-12H,13H2,1-4H3,(H,29,33)
InChIKeyMACHUEDVRAGBRU-UHFFFAOYSA-N
XLogP4.74
TPSA88.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.98
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[2-(dimethylamino)-2-oxoethyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[2-(dimethylamino)-2-oxoethyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide (CID 45279184) is 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[2-(dimethylamino)-2-oxoethyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide.
What is the SMILES notation for 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[2-(dimethylamino)-2-oxoethyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The canonical SMILES for 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[2-(dimethylamino)-2-oxoethyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide is Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cc(CC(=O)N(C)C)n1-c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[2-(dimethylamino)-2-oxoethyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The InChIKey is MACHUEDVRAGBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N3O4S/c1-14-19(23(33)29-16-6-8-18(9-7-16)36(4,34)35)12-17(13-22(32)30(2)3)31(14)21-10-5-15(25)11-20(21)24(26,27)28/h5-12H,13H2,1-4H3,(H,29,33).
What are the key properties of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[2-(dimethylamino)-2-oxoethyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[2-(dimethylamino)-2-oxoethyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide has a molecular weight of 541.98 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-[2-(dimethylamino)-2-oxoethyl]-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide is sourced from PubChem (CID 45279184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).