3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid

C22H19F3N2O3 — CID 46181893

IUPAC3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H19F3N2O3/c1-13-12-15(21(26)30)4-9-18(13)27-17(8-11-20(28)29)7-10-19(27)14-2-5-16(6-3-14)22(23,24)25/h2-7,9-10,12H,8,11H2,1H3,(H2,26,30)(H,28,29)
InChIKeyPMEWLJSVQYUANV-UHFFFAOYSA-N
MW416.40 g/mol
LogP4.59
Rot. Bonds6

About 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid

3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid (PubChem CID 46181893) has the molecular formula C22H19F3N2O3 and a molecular weight of 416.40 g/mol. Its IUPAC name is 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid
PubChem CID46181893
Molecular FormulaC22H19F3N2O3
Molecular Weight416.40 g/mol
Exact Mass416.13
IUPAC Name3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid
SMILESCc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H19F3N2O3/c1-13-12-15(21(26)30)4-9-18(13)27-17(8-11-20(28)29)7-10-19(27)14-2-5-16(6-3-14)22(23,24)25/h2-7,9-10,12H,8,11H2,1H3,(H2,26,30)(H,28,29)
InChIKeyPMEWLJSVQYUANV-UHFFFAOYSA-N
XLogP4.59
TPSA85.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid (CID 46181893) is 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid is Cc1cc(C(N)=O)ccc1-n1c(CCC(=O)O)ccc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid?
The InChIKey is PMEWLJSVQYUANV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O3/c1-13-12-15(21(26)30)4-9-18(13)27-17(8-11-20(28)29)7-10-19(27)14-2-5-16(6-3-14)22(23,24)25/h2-7,9-10,12H,8,11H2,1H3,(H2,26,30)(H,28,29).
What are the key properties of 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid?
3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid has a molecular weight of 416.40 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-carbamoyl-2-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 46181893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).