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

C26H28F3N3O4S — CID 59807811

IUPAC4-methyl-N-(4-methylsulfonylphenyl)-1-(2-morpholin-4-ylethyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCN2CCOCC2)c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C26H28F3N3O4S/c1-18-22(25(33)30-19-7-9-20(10-8-19)37(2,34)35)17-32(12-11-31-13-15-36-16-14-31)24(18)21-5-3-4-6-23(21)26(27,28)29/h3-10,17H,11-16H2,1-2H3,(H,30,33)
InChIKeyDWPCQQUWMGZZTP-UHFFFAOYSA-N
MW535.59 g/mol
LogP4.47
Rot. Bonds7

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

4-methyl-N-(4-methylsulfonylphenyl)-1-(2-morpholin-4-ylethyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (PubChem CID 59807811) has the molecular formula C26H28F3N3O4S and a molecular weight of 535.59 g/mol. Its IUPAC name is 4-methyl-N-(4-methylsulfonylphenyl)-1-(2-morpholin-4-ylethyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name4-methyl-N-(4-methylsulfonylphenyl)-1-(2-morpholin-4-ylethyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
PubChem CID59807811
Molecular FormulaC26H28F3N3O4S
Molecular Weight535.59 g/mol
Exact Mass535.18
IUPAC Name4-methyl-N-(4-methylsulfonylphenyl)-1-(2-morpholin-4-ylethyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCN2CCOCC2)c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C26H28F3N3O4S/c1-18-22(25(33)30-19-7-9-20(10-8-19)37(2,34)35)17-32(12-11-31-13-15-36-16-14-31)24(18)21-5-3-4-6-23(21)26(27,28)29/h3-10,17H,11-16H2,1-2H3,(H,30,33)
InChIKeyDWPCQQUWMGZZTP-UHFFFAOYSA-N
XLogP4.47
TPSA80.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.59
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(4-methylsulfonylphenyl)-1-(2-morpholin-4-ylethyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The IUPAC name of 4-methyl-N-(4-methylsulfonylphenyl)-1-(2-morpholin-4-ylethyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (CID 59807811) is 4-methyl-N-(4-methylsulfonylphenyl)-1-(2-morpholin-4-ylethyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for 4-methyl-N-(4-methylsulfonylphenyl)-1-(2-morpholin-4-ylethyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for 4-methyl-N-(4-methylsulfonylphenyl)-1-(2-morpholin-4-ylethyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is Cc1c(C(=O)Nc2ccc(S(C)(=O)=O)cc2)cn(CCN2CCOCC2)c1-c1ccccc1C(F)(F)F.
What is the InChIKey of 4-methyl-N-(4-methylsulfonylphenyl)-1-(2-morpholin-4-ylethyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The InChIKey is DWPCQQUWMGZZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N3O4S/c1-18-22(25(33)30-19-7-9-20(10-8-19)37(2,34)35)17-32(12-11-31-13-15-36-16-14-31)24(18)21-5-3-4-6-23(21)26(27,28)29/h3-10,17H,11-16H2,1-2H3,(H,30,33).
What are the key properties of 4-methyl-N-(4-methylsulfonylphenyl)-1-(2-morpholin-4-ylethyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
4-methyl-N-(4-methylsulfonylphenyl)-1-(2-morpholin-4-ylethyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide has a molecular weight of 535.59 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(4-methylsulfonylphenyl)-1-(2-morpholin-4-ylethyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 59807811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).