2,5-dimethyl-N-(4-phenyl-1,3-thiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

C23H18F3N3OS — CID 59807705

IUPAC2,5-dimethyl-N-(4-phenyl-1,3-thiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)Nc2nc(-c3ccccc3)cs2)c(C)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C23H18F3N3OS/c1-14-12-17(15(2)29(14)20-11-7-6-10-18(20)23(24,25)26)21(30)28-22-27-19(13-31-22)16-8-4-3-5-9-16/h3-13H,1-2H3,(H,27,28,30)
InChIKeyTWPNHWFHIMSUAY-UHFFFAOYSA-N
MW441.48 g/mol
LogP6.49
Rot. Bonds4

About 2,5-dimethyl-N-(4-phenyl-1,3-thiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide

2,5-dimethyl-N-(4-phenyl-1,3-thiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (PubChem CID 59807705) has the molecular formula C23H18F3N3OS and a molecular weight of 441.48 g/mol. Its IUPAC name is 2,5-dimethyl-N-(4-phenyl-1,3-thiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name2,5-dimethyl-N-(4-phenyl-1,3-thiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
PubChem CID59807705
Molecular FormulaC23H18F3N3OS
Molecular Weight441.48 g/mol
Exact Mass441.11
IUPAC Name2,5-dimethyl-N-(4-phenyl-1,3-thiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)Nc2nc(-c3ccccc3)cs2)c(C)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C23H18F3N3OS/c1-14-12-17(15(2)29(14)20-11-7-6-10-18(20)23(24,25)26)21(30)28-22-27-19(13-31-22)16-8-4-3-5-9-16/h3-13H,1-2H3,(H,27,28,30)
InChIKeyTWPNHWFHIMSUAY-UHFFFAOYSA-N
XLogP6.49
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.48
LogP ≤ 56.49
H-Bond Donors ≤ 51
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 2,5-dimethyl-N-(4-phenyl-1,3-thiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The IUPAC name of 2,5-dimethyl-N-(4-phenyl-1,3-thiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (CID 59807705) is 2,5-dimethyl-N-(4-phenyl-1,3-thiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for 2,5-dimethyl-N-(4-phenyl-1,3-thiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for 2,5-dimethyl-N-(4-phenyl-1,3-thiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is Cc1cc(C(=O)Nc2nc(-c3ccccc3)cs2)c(C)n1-c1ccccc1C(F)(F)F.
What is the InChIKey of 2,5-dimethyl-N-(4-phenyl-1,3-thiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The InChIKey is TWPNHWFHIMSUAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3N3OS/c1-14-12-17(15(2)29(14)20-11-7-6-10-18(20)23(24,25)26)21(30)28-22-27-19(13-31-22)16-8-4-3-5-9-16/h3-13H,1-2H3,(H,27,28,30).
What are the key properties of 2,5-dimethyl-N-(4-phenyl-1,3-thiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
2,5-dimethyl-N-(4-phenyl-1,3-thiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide has a molecular weight of 441.48 g/mol, XLogP of 6.49, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-N-(4-phenyl-1,3-thiazol-2-yl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 59807705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).