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

C22H20ClF3N2O4S — CID 45278780

IUPAC1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(2-hydroxyethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cc(CCO)n1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C22H20ClF3N2O4S/c1-13-18(21(30)27-15-4-6-17(7-5-15)33(2,31)32)12-16(9-10-29)28(13)20-8-3-14(23)11-19(20)22(24,25)26/h3-8,11-12,29H,9-10H2,1-2H3,(H,27,30)
InChIKeyGUKPXCNCKVJPOE-UHFFFAOYSA-N
MW500.93 g/mol
LogP4.65
Rot. Bonds6

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

1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(2-hydroxyethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide (PubChem CID 45278780) has the molecular formula C22H20ClF3N2O4S and a molecular weight of 500.93 g/mol. Its IUPAC name is 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(2-hydroxyethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(2-hydroxyethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
PubChem CID45278780
Molecular FormulaC22H20ClF3N2O4S
Molecular Weight500.93 g/mol
Exact Mass500.08
IUPAC Name1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(2-hydroxyethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cc(CCO)n1-c1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C22H20ClF3N2O4S/c1-13-18(21(30)27-15-4-6-17(7-5-15)33(2,31)32)12-16(9-10-29)28(13)20-8-3-14(23)11-19(20)22(24,25)26/h3-8,11-12,29H,9-10H2,1-2H3,(H,27,30)
InChIKeyGUKPXCNCKVJPOE-UHFFFAOYSA-N
XLogP4.65
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.93
LogP ≤ 54.65
H-Bond Donors ≤ 52
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-hydroxyethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The IUPAC name of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(2-hydroxyethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide (CID 45278780) is 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(2-hydroxyethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide.
What is the SMILES notation for 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(2-hydroxyethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The canonical SMILES for 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(2-hydroxyethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide is Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cc(CCO)n1-c1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(2-hydroxyethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
The InChIKey is GUKPXCNCKVJPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N2O4S/c1-13-18(21(30)27-15-4-6-17(7-5-15)33(2,31)32)12-16(9-10-29)28(13)20-8-3-14(23)11-19(20)22(24,25)26/h3-8,11-12,29H,9-10H2,1-2H3,(H,27,30).
What are the key properties of 1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(2-hydroxyethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide?
1-[4-chloro-2-(trifluoromethyl)phenyl]-5-(2-hydroxyethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide has a molecular weight of 500.93 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 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-hydroxyethyl)-2-methyl-N-(4-methylsulfonylphenyl)pyrrole-3-carboxamide is sourced from PubChem (CID 45278780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).