3-[1-[4-[amino(hydroxy)methyl]-2-methylphenyl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid

C23H23F3N2O4 — CID 123979217

IUPAC3-[1-[4-[amino(hydroxy)methyl]-2-methylphenyl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid
SMILESCOc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(C(N)O)cc2C)c(C(F)(F)F)c1
InChIInChI=1S/C23H23F3N2O4/c1-13-11-14(22(27)31)3-8-19(13)28-15(5-10-21(29)30)4-9-20(28)17-7-6-16(32-2)12-18(17)23(24,25)26/h3-4,6-9,11-12,22,31H,5,10,27H2,1-2H3,(H,29,30)
InChIKeyURSIHKCCCZOFOL-UHFFFAOYSA-N
MW448.44 g/mol
LogP4.45
Rot. Bonds7

About 3-[1-[4-[amino(hydroxy)methyl]-2-methylphenyl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid

3-[1-[4-[amino(hydroxy)methyl]-2-methylphenyl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid (PubChem CID 123979217) has the molecular formula C23H23F3N2O4 and a molecular weight of 448.44 g/mol. Its IUPAC name is 3-[1-[4-[amino(hydroxy)methyl]-2-methylphenyl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[4-[amino(hydroxy)methyl]-2-methylphenyl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid
PubChem CID123979217
Molecular FormulaC23H23F3N2O4
Molecular Weight448.44 g/mol
Exact Mass448.16
IUPAC Name3-[1-[4-[amino(hydroxy)methyl]-2-methylphenyl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid
SMILESCOc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(C(N)O)cc2C)c(C(F)(F)F)c1
InChIInChI=1S/C23H23F3N2O4/c1-13-11-14(22(27)31)3-8-19(13)28-15(5-10-21(29)30)4-9-20(28)17-7-6-16(32-2)12-18(17)23(24,25)26/h3-4,6-9,11-12,22,31H,5,10,27H2,1-2H3,(H,29,30)
InChIKeyURSIHKCCCZOFOL-UHFFFAOYSA-N
XLogP4.45
TPSA97.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.44
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[4-hydroxy-2-(trifluoromethyl)phenyl]-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 46180877
3-[1-[4-[amino(hydroxy)methyl]-2-methylphenyl]-5-[4-(2-ethylimidazol-1-yl)phenyl]pyrrol-2-yl]propanoic acid
CID 123412939
3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 46174362
3-[1-(2,4-dimethoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 1166310
4-amino-4-[4-methoxy-2-(trifluoromethyl)phenyl]butanoic acid
CID 117443816
3-[1-(4-carbamoyl-2-methylphenyl)-5-(2,4-dichlorophenyl)pyrrol-2-yl]propanoic acid
CID 57400343
3-[1-(2,5-dimethoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 1166311
3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-methylsulfanyloxyphenyl)pyrrol-2-yl]propanoic acid
CID 143942745
4-[2-[4-[(E)-C-aminocarbonohydrazonoyl]phenyl]-5-(2-carboxyethyl)pyrrol-1-yl]-3-methylbenzoic acid
CID 90841102
3-[1-(3-methoxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 1166306
3-[1-[2-(aminomethyl)-4-carbamoylphenyl]-5-(5-bromo-2-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 174650608
3-[5-(5-bromothiophen-2-yl)-1-(4-carbamoyl-2-methylphenyl)pyrrol-2-yl]propanoic acid
CID 46174363

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-[amino(hydroxy)methyl]-2-methylphenyl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-[4-[amino(hydroxy)methyl]-2-methylphenyl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid (CID 123979217) is 3-[1-[4-[amino(hydroxy)methyl]-2-methylphenyl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[4-[amino(hydroxy)methyl]-2-methylphenyl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[4-[amino(hydroxy)methyl]-2-methylphenyl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid is COc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(C(N)O)cc2C)c(C(F)(F)F)c1.
What is the InChIKey of 3-[1-[4-[amino(hydroxy)methyl]-2-methylphenyl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid?
The InChIKey is URSIHKCCCZOFOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O4/c1-13-11-14(22(27)31)3-8-19(13)28-15(5-10-21(29)30)4-9-20(28)17-7-6-16(32-2)12-18(17)23(24,25)26/h3-4,6-9,11-12,22,31H,5,10,27H2,1-2H3,(H,29,30).
What are the key properties of 3-[1-[4-[amino(hydroxy)methyl]-2-methylphenyl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid?
3-[1-[4-[amino(hydroxy)methyl]-2-methylphenyl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid has a molecular weight of 448.44 g/mol, XLogP of 4.45, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-[amino(hydroxy)methyl]-2-methylphenyl]-5-[4-methoxy-2-(trifluoromethyl)phenyl]pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 123979217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).