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

C23H23F3N2OS — CID 11561076

IUPACN-(2-benzylsulfanylethyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCCSCc2ccccc2)c(C)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C23H23F3N2OS/c1-16-14-19(22(29)27-12-13-30-15-18-8-4-3-5-9-18)17(2)28(16)21-11-7-6-10-20(21)23(24,25)26/h3-11,14H,12-13,15H2,1-2H3,(H,27,29)
InChIKeyOQKYANLEDCBHKL-UHFFFAOYSA-N
MW432.51 g/mol
LogP5.78
Rot. Bonds7

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

N-(2-benzylsulfanylethyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (PubChem CID 11561076) has the molecular formula C23H23F3N2OS and a molecular weight of 432.51 g/mol. Its IUPAC name is N-(2-benzylsulfanylethyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(2-benzylsulfanylethyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
PubChem CID11561076
Molecular FormulaC23H23F3N2OS
Molecular Weight432.51 g/mol
Exact Mass432.15
IUPAC NameN-(2-benzylsulfanylethyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
SMILESCc1cc(C(=O)NCCSCc2ccccc2)c(C)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C23H23F3N2OS/c1-16-14-19(22(29)27-12-13-30-15-18-8-4-3-5-9-18)17(2)28(16)21-11-7-6-10-20(21)23(24,25)26/h3-11,14H,12-13,15H2,1-2H3,(H,27,29)
InChIKeyOQKYANLEDCBHKL-UHFFFAOYSA-N
XLogP5.78
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.51
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2,2-diphenylpropyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59808024
2,5-dimethyl-N-(2-thiophen-2-ylethyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59807847
2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;hydrochloride
CID 67252138
3-[2-[[2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbonyl]amino]ethyldisulfanyl]propanoic acid
CID 155969519
N-benzyl-N-ethyl-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59808050
2,5-dimethyl-N-(4-propylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59808020
2,5-dimethyl-N-(4-methyl-3-nitrophenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59808101
N-(3-benzoylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59807841
N-(2-acetamidoethyl)-2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carboxamide
CID 167775581
2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]-N-(1,3,5-trimethylpyrazol-4-yl)pyrrole-3-carboxamide
CID 59808189
N-(2-benzylsulfanylethyl)-2-methoxy-5-methylbenzamide
CID 9470342
2,5-dimethyl-N-(4-methylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 58483001

Frequently Asked Questions

What is the IUPAC name of N-(2-benzylsulfanylethyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The IUPAC name of N-(2-benzylsulfanylethyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide (CID 11561076) is N-(2-benzylsulfanylethyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide.
What is the SMILES notation for N-(2-benzylsulfanylethyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The canonical SMILES for N-(2-benzylsulfanylethyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is Cc1cc(C(=O)NCCSCc2ccccc2)c(C)n1-c1ccccc1C(F)(F)F.
What is the InChIKey of N-(2-benzylsulfanylethyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
The InChIKey is OQKYANLEDCBHKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2OS/c1-16-14-19(22(29)27-12-13-30-15-18-8-4-3-5-9-18)17(2)28(16)21-11-7-6-10-20(21)23(24,25)26/h3-11,14H,12-13,15H2,1-2H3,(H,27,29).
What are the key properties of N-(2-benzylsulfanylethyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide?
N-(2-benzylsulfanylethyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide has a molecular weight of 432.51 g/mol, XLogP of 5.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzylsulfanylethyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide is sourced from PubChem (CID 11561076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).