2,5-dimethyl-N-(2-phenylethyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

C22H21F3N2O — CID 11710766

IUPAC2,5-dimethyl-N-(2-phenylethyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCCc2ccccc2)c(C)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C22H21F3N2O/c1-15-14-18(21(28)26-13-12-17-8-4-3-5-9-17)16(2)27(15)20-11-7-6-10-19(20)22(23,24)25/h3-11,14H,12-13H2,1-2H3,(H,26,28)
InChIKeySBQNGYANPNPZND-UHFFFAOYSA-N
MW386.42 g/mol
LogP5.09
Rot. Bonds5

About 2,5-dimethyl-N-(2-phenylethyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

2,5-dimethyl-N-(2-phenylethyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (PubChem CID 11710766) has the molecular formula C22H21F3N2O and a molecular weight of 386.42 g/mol. Its IUPAC name is 2,5-dimethyl-N-(2-phenylethyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name2,5-dimethyl-N-(2-phenylethyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
PubChem CID11710766
Molecular FormulaC22H21F3N2O
Molecular Weight386.42 g/mol
Exact Mass386.16
IUPAC Name2,5-dimethyl-N-(2-phenylethyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCCc2ccccc2)c(C)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C22H21F3N2O/c1-15-14-18(21(28)26-13-12-17-8-4-3-5-9-17)16(2)27(15)20-11-7-6-10-19(20)22(23,24)25/h3-11,14H,12-13H2,1-2H3,(H,26,28)
InChIKeySBQNGYANPNPZND-UHFFFAOYSA-N
XLogP5.09
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.42
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2,5-dimethyl-N-(2-phenylethyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The IUPAC name of 2,5-dimethyl-N-(2-phenylethyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (CID 11710766) is 2,5-dimethyl-N-(2-phenylethyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for 2,5-dimethyl-N-(2-phenylethyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for 2,5-dimethyl-N-(2-phenylethyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is Cc1cc(C(=O)NCCc2ccccc2)c(C)n1-c1ccccc1C(F)(F)F.
What is the InChIKey of 2,5-dimethyl-N-(2-phenylethyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The InChIKey is SBQNGYANPNPZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O/c1-15-14-18(21(28)26-13-12-17-8-4-3-5-9-17)16(2)27(15)20-11-7-6-10-19(20)22(23,24)25/h3-11,14H,12-13H2,1-2H3,(H,26,28).
What are the key properties of 2,5-dimethyl-N-(2-phenylethyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
2,5-dimethyl-N-(2-phenylethyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide has a molecular weight of 386.42 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-(2-phenylethyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 11710766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).