3-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]-(furan-2-ylmethyl)amino]propanoic acid

C22H21F3N2O4 — CID 142762426

IUPAC3-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]-(furan-2-ylmethyl)amino]propanoic acid
SMILESCc1cc(C(=O)N(CCC(=O)O)Cc2ccco2)c(C)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C22H21F3N2O4/c1-14-12-17(15(2)27(14)19-8-4-3-7-18(19)22(23,24)25)21(30)26(10-9-20(28)29)13-16-6-5-11-31-16/h3-8,11-12H,9-10,13H2,1-2H3,(H,28,29)
InChIKeyKLWDDCUYLRTFDC-UHFFFAOYSA-N
MW434.41 g/mol
LogP4.82
Rot. Bonds7

About 3-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]-(furan-2-ylmethyl)amino]propanoic acid

3-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]-(furan-2-ylmethyl)amino]propanoic acid (PubChem CID 142762426) has the molecular formula C22H21F3N2O4 and a molecular weight of 434.41 g/mol. Its IUPAC name is 3-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]-(furan-2-ylmethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]-(furan-2-ylmethyl)amino]propanoic acid
PubChem CID142762426
Molecular FormulaC22H21F3N2O4
Molecular Weight434.41 g/mol
Exact Mass434.15
IUPAC Name3-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]-(furan-2-ylmethyl)amino]propanoic acid
SMILESCc1cc(C(=O)N(CCC(=O)O)Cc2ccco2)c(C)n1-c1ccccc1C(F)(F)F
InChIInChI=1S/C22H21F3N2O4/c1-14-12-17(15(2)27(14)19-8-4-3-7-18(19)22(23,24)25)21(30)26(10-9-20(28)29)13-16-6-5-11-31-16/h3-8,11-12H,9-10,13H2,1-2H3,(H,28,29)
InChIKeyKLWDDCUYLRTFDC-UHFFFAOYSA-N
XLogP4.82
TPSA75.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.41
LogP ≤ 54.82
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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Related Compounds

2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxylic acid;hydrochloride
CID 67252138
N-(2,2-diphenylpropyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59808024
N-(2-benzylsulfanylethyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 11561076
N-ethyl-N-(5-hydroxy-2-methylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59807955
N,2,5-trimethyl-N-(4-methylsulfonylphenyl)-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59807590
3-[ethyl-[ethyl(furan-2-ylmethyl)carbamoyl]amino]propanoic acid
CID 61420879
N-(furan-2-ylmethyl)-6-methyl-4-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 8867854
methyl (4Z)-4-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]-1-(furan-2-ylmethyl)-2-methyl-5-oxopyrrole-3-carboxylate
CID 1003637
N-(3-benzoylphenyl)-2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carboxamide
CID 59807841
3-[furan-2-ylmethyl(pentanoyl)amino]propanoic acid
CID 82323491
N-(furan-2-ylmethyl)-2,5-dimethyl-N-[3-oxo-3-(2-phenylethylamino)propyl]furan-3-carboxamide
CID 5071057
N-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-N-(furan-2-ylmethyl)-2,5-dimethylfuran-3-carboxamide
CID 1030452

Frequently Asked Questions

What is the IUPAC name of 3-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]-(furan-2-ylmethyl)amino]propanoic acid?
The IUPAC name of 3-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]-(furan-2-ylmethyl)amino]propanoic acid (CID 142762426) is 3-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]-(furan-2-ylmethyl)amino]propanoic acid.
What is the SMILES notation for 3-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]-(furan-2-ylmethyl)amino]propanoic acid?
The canonical SMILES for 3-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]-(furan-2-ylmethyl)amino]propanoic acid is Cc1cc(C(=O)N(CCC(=O)O)Cc2ccco2)c(C)n1-c1ccccc1C(F)(F)F.
What is the InChIKey of 3-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]-(furan-2-ylmethyl)amino]propanoic acid?
The InChIKey is KLWDDCUYLRTFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O4/c1-14-12-17(15(2)27(14)19-8-4-3-7-18(19)22(23,24)25)21(30)26(10-9-20(28)29)13-16-6-5-11-31-16/h3-8,11-12H,9-10,13H2,1-2H3,(H,28,29).
What are the key properties of 3-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]-(furan-2-ylmethyl)amino]propanoic acid?
3-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]-(furan-2-ylmethyl)amino]propanoic acid has a molecular weight of 434.41 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrole-3-carbonyl]-(furan-2-ylmethyl)amino]propanoic acid is sourced from PubChem (CID 142762426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).