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

C23H19F3N2O3S — CID 59807656

IUPAC4-methyl-N-(4-methylsulfonylphenyl)-1-prop-2-ynyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESC#CCn1cc(C(=O)Nc2ccc(S(C)(=O)=O)cc2)c(C)c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C23H19F3N2O3S/c1-4-13-28-14-19(22(29)27-16-9-11-17(12-10-16)32(3,30)31)15(2)21(28)18-7-5-6-8-20(18)23(24,25)26/h1,5-12,14H,13H2,2-3H3,(H,27,29)
InChIKeyPNZPJFFZJXUNKS-UHFFFAOYSA-N
MW460.48 g/mol
LogP4.77
Rot. Bonds5

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

4-methyl-N-(4-methylsulfonylphenyl)-1-prop-2-ynyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (PubChem CID 59807656) has the molecular formula C23H19F3N2O3S and a molecular weight of 460.48 g/mol. Its IUPAC name is 4-methyl-N-(4-methylsulfonylphenyl)-1-prop-2-ynyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name4-methyl-N-(4-methylsulfonylphenyl)-1-prop-2-ynyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
PubChem CID59807656
Molecular FormulaC23H19F3N2O3S
Molecular Weight460.48 g/mol
Exact Mass460.11
IUPAC Name4-methyl-N-(4-methylsulfonylphenyl)-1-prop-2-ynyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESC#CCn1cc(C(=O)Nc2ccc(S(C)(=O)=O)cc2)c(C)c1-c1ccccc1C(F)(F)F
InChIInChI=1S/C23H19F3N2O3S/c1-4-13-28-14-19(22(29)27-16-9-11-17(12-10-16)32(3,30)31)15(2)21(28)18-7-5-6-8-20(18)23(24,25)26/h1,5-12,14H,13H2,2-3H3,(H,27,29)
InChIKeyPNZPJFFZJXUNKS-UHFFFAOYSA-N
XLogP4.77
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.48
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(4-methylsulfonylphenyl)-1-prop-2-ynyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The IUPAC name of 4-methyl-N-(4-methylsulfonylphenyl)-1-prop-2-ynyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (CID 59807656) is 4-methyl-N-(4-methylsulfonylphenyl)-1-prop-2-ynyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for 4-methyl-N-(4-methylsulfonylphenyl)-1-prop-2-ynyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for 4-methyl-N-(4-methylsulfonylphenyl)-1-prop-2-ynyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is C#CCn1cc(C(=O)Nc2ccc(S(C)(=O)=O)cc2)c(C)c1-c1ccccc1C(F)(F)F.
What is the InChIKey of 4-methyl-N-(4-methylsulfonylphenyl)-1-prop-2-ynyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The InChIKey is PNZPJFFZJXUNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N2O3S/c1-4-13-28-14-19(22(29)27-16-9-11-17(12-10-16)32(3,30)31)15(2)21(28)18-7-5-6-8-20(18)23(24,25)26/h1,5-12,14H,13H2,2-3H3,(H,27,29).
What are the key properties of 4-methyl-N-(4-methylsulfonylphenyl)-1-prop-2-ynyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
4-methyl-N-(4-methylsulfonylphenyl)-1-prop-2-ynyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide has a molecular weight of 460.48 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(4-methylsulfonylphenyl)-1-prop-2-ynyl-5-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 59807656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).