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

C22H19F3N2O4 — CID 46180878

IUPAC3-[1-[4-carbamoyl-2-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCOc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(C(N)=O)cc2C(F)(F)F)cc1
InChIInChI=1S/C22H19F3N2O4/c1-31-16-7-2-13(3-8-16)18-10-5-15(6-11-20(28)29)27(18)19-9-4-14(21(26)30)12-17(19)22(23,24)25/h2-5,7-10,12H,6,11H2,1H3,(H2,26,30)(H,28,29)
InChIKeySCBMAKTTYLFTBX-UHFFFAOYSA-N
MW432.40 g/mol
LogP4.29
Rot. Bonds7

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

3-[1-[4-carbamoyl-2-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 46180878) has the molecular formula C22H19F3N2O4 and a molecular weight of 432.40 g/mol. Its IUPAC name is 3-[1-[4-carbamoyl-2-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[4-carbamoyl-2-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
PubChem CID46180878
Molecular FormulaC22H19F3N2O4
Molecular Weight432.40 g/mol
Exact Mass432.13
IUPAC Name3-[1-[4-carbamoyl-2-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCOc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(C(N)=O)cc2C(F)(F)F)cc1
InChIInChI=1S/C22H19F3N2O4/c1-31-16-7-2-13(3-8-16)18-10-5-15(6-11-20(28)29)27(18)19-9-4-14(21(26)30)12-17(19)22(23,24)25/h2-5,7-10,12H,6,11H2,1H3,(H2,26,30)(H,28,29)
InChIKeySCBMAKTTYLFTBX-UHFFFAOYSA-N
XLogP4.29
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-carbamoyl-2-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-[4-carbamoyl-2-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid (CID 46180878) is 3-[1-[4-carbamoyl-2-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[4-carbamoyl-2-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[4-carbamoyl-2-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid is COc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(C(N)=O)cc2C(F)(F)F)cc1.
What is the InChIKey of 3-[1-[4-carbamoyl-2-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is SCBMAKTTYLFTBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O4/c1-31-16-7-2-13(3-8-16)18-10-5-15(6-11-20(28)29)27(18)19-9-4-14(21(26)30)12-17(19)22(23,24)25/h2-5,7-10,12H,6,11H2,1H3,(H2,26,30)(H,28,29).
What are the key properties of 3-[1-[4-carbamoyl-2-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
3-[1-[4-carbamoyl-2-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 432.40 g/mol, XLogP of 4.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-carbamoyl-2-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 46180878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).