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

C24H23F3N2O3S — CID 58538831

IUPAC1-but-3-enyl-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESC=CCCn1cc(C(=O)Nc2ccc(S(C)(=O)=O)cc2)c(C)c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C24H23F3N2O3S/c1-4-5-14-29-15-20(23(30)28-17-10-12-18(13-11-17)33(3,31)32)16(2)22(29)19-8-6-7-9-21(19)24(25,26)27/h4,6-13,15H,1,5,14H2,2-3H3,(H,28,30)
InChIKeyQOJTZZAOZAHTLY-UHFFFAOYSA-N
MW476.52 g/mol
LogP5.71
Rot. Bonds7

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

1-but-3-enyl-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (PubChem CID 58538831) has the molecular formula C24H23F3N2O3S and a molecular weight of 476.52 g/mol. Its IUPAC name is 1-but-3-enyl-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-but-3-enyl-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
PubChem CID58538831
Molecular FormulaC24H23F3N2O3S
Molecular Weight476.52 g/mol
Exact Mass476.14
IUPAC Name1-but-3-enyl-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESC=CCCn1cc(C(=O)Nc2ccc(S(C)(=O)=O)cc2)c(C)c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C24H23F3N2O3S/c1-4-5-14-29-15-20(23(30)28-17-10-12-18(13-11-17)33(3,31)32)16(2)22(29)19-8-6-7-9-21(19)24(25,26)27/h4,6-13,15H,1,5,14H2,2-3H3,(H,28,30)
InChIKeyQOJTZZAOZAHTLY-UHFFFAOYSA-N
XLogP5.71
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.52
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The IUPAC name of 1-but-3-enyl-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (CID 58538831) is 1-but-3-enyl-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for 1-but-3-enyl-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for 1-but-3-enyl-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is C=CCCn1cc(C(=O)Nc2ccc(S(C)(=O)=O)cc2)c(C)c1-c1ccccc1C(F)(F)F.
What is the InChIKey of 1-but-3-enyl-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The InChIKey is QOJTZZAOZAHTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2O3S/c1-4-5-14-29-15-20(23(30)28-17-10-12-18(13-11-17)33(3,31)32)16(2)22(29)19-8-6-7-9-21(19)24(25,26)27/h4,6-13,15H,1,5,14H2,2-3H3,(H,28,30).
What are the key properties of 1-but-3-enyl-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
1-but-3-enyl-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide has a molecular weight of 476.52 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-4-methyl-N-(4-methylsulfonylphenyl)-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 58538831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).