N,2,5-trimethyl-N-(4-methylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

C22H21F3N2O3S — CID 59807590

IUPACN,2,5-trimethyl-N-(4-methylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)N(C)c2ccc(S(C)(=O)=O)cc2)c(C)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C22H21F3N2O3S/c1-14-13-18(15(2)27(14)20-8-6-5-7-19(20)22(23,24)25)21(28)26(3)16-9-11-17(12-10-16)31(4,29)30/h5-13H,1-4H3
InChIKeyJCDABGCPCBWLOF-UHFFFAOYSA-N
MW450.48 g/mol
LogP4.79
Rot. Bonds4

About N,2,5-trimethyl-N-(4-methylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

N,2,5-trimethyl-N-(4-methylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (PubChem CID 59807590) has the molecular formula C22H21F3N2O3S and a molecular weight of 450.48 g/mol. Its IUPAC name is N,2,5-trimethyl-N-(4-methylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN,2,5-trimethyl-N-(4-methylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
PubChem CID59807590
Molecular FormulaC22H21F3N2O3S
Molecular Weight450.48 g/mol
Exact Mass450.12
IUPAC NameN,2,5-trimethyl-N-(4-methylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)N(C)c2ccc(S(C)(=O)=O)cc2)c(C)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C22H21F3N2O3S/c1-14-13-18(15(2)27(14)20-8-6-5-7-19(20)22(23,24)25)21(28)26(3)16-9-11-17(12-10-16)31(4,29)30/h5-13H,1-4H3
InChIKeyJCDABGCPCBWLOF-UHFFFAOYSA-N
XLogP4.79
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.48
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 N,2,5-trimethyl-N-(4-methylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The IUPAC name of N,2,5-trimethyl-N-(4-methylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (CID 59807590) is N,2,5-trimethyl-N-(4-methylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for N,2,5-trimethyl-N-(4-methylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for N,2,5-trimethyl-N-(4-methylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is Cc1cc(C(=O)N(C)c2ccc(S(C)(=O)=O)cc2)c(C)n1-c1ccccc1C(F)(F)F.
What is the InChIKey of N,2,5-trimethyl-N-(4-methylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The InChIKey is JCDABGCPCBWLOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O3S/c1-14-13-18(15(2)27(14)20-8-6-5-7-19(20)22(23,24)25)21(28)26(3)16-9-11-17(12-10-16)31(4,29)30/h5-13H,1-4H3.
What are the key properties of N,2,5-trimethyl-N-(4-methylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
N,2,5-trimethyl-N-(4-methylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide has a molecular weight of 450.48 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,2,5-trimethyl-N-(4-methylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 59807590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).