3-amino-2-methyl-5-[2-methyl-5-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]pyrrol-1-yl]benzoic acid

C27H23F3N2O3 — CID 10028117

IUPAC3-amino-2-methyl-5-[2-methyl-5-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]pyrrol-1-yl]benzoic acid
SMILESCc1c(N)cc(-n2c(C)ccc2-c2cc(C(F)(F)F)ccc2OCc2ccccc2)cc1C(=O)O
InChIInChI=1S/C27H23F3N2O3/c1-16-8-10-24(32(16)20-13-21(26(33)34)17(2)23(31)14-20)22-12-19(27(28,29)30)9-11-25(22)35-15-18-6-4-3-5-7-18/h3-14H,15,31H2,1-2H3,(H,33,34)
InChIKeyRAVPUNLVOBWPBJ-UHFFFAOYSA-N
MW480.49 g/mol
LogP6.64
Rot. Bonds6

About 3-amino-2-methyl-5-[2-methyl-5-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]pyrrol-1-yl]benzoic acid

3-amino-2-methyl-5-[2-methyl-5-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]pyrrol-1-yl]benzoic acid (PubChem CID 10028117) has the molecular formula C27H23F3N2O3 and a molecular weight of 480.49 g/mol. Its IUPAC name is 3-amino-2-methyl-5-[2-methyl-5-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]pyrrol-1-yl]benzoic acid.

Molecular Properties

Compound Name3-amino-2-methyl-5-[2-methyl-5-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]pyrrol-1-yl]benzoic acid
PubChem CID10028117
Molecular FormulaC27H23F3N2O3
Molecular Weight480.49 g/mol
Exact Mass480.17
IUPAC Name3-amino-2-methyl-5-[2-methyl-5-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]pyrrol-1-yl]benzoic acid
SMILESCc1c(N)cc(-n2c(C)ccc2-c2cc(C(F)(F)F)ccc2OCc2ccccc2)cc1C(=O)O
InChIInChI=1S/C27H23F3N2O3/c1-16-8-10-24(32(16)20-13-21(26(33)34)17(2)23(31)14-20)22-12-19(27(28,29)30)9-11-25(22)35-15-18-6-4-3-5-7-18/h3-14H,15,31H2,1-2H3,(H,33,34)
InChIKeyRAVPUNLVOBWPBJ-UHFFFAOYSA-N
XLogP6.64
TPSA77.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.49
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-5-[2-methyl-5-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]pyrrol-1-yl]benzoic acid?
The IUPAC name of 3-amino-2-methyl-5-[2-methyl-5-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]pyrrol-1-yl]benzoic acid (CID 10028117) is 3-amino-2-methyl-5-[2-methyl-5-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]pyrrol-1-yl]benzoic acid.
What is the SMILES notation for 3-amino-2-methyl-5-[2-methyl-5-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]pyrrol-1-yl]benzoic acid?
The canonical SMILES for 3-amino-2-methyl-5-[2-methyl-5-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]pyrrol-1-yl]benzoic acid is Cc1c(N)cc(-n2c(C)ccc2-c2cc(C(F)(F)F)ccc2OCc2ccccc2)cc1C(=O)O.
What is the InChIKey of 3-amino-2-methyl-5-[2-methyl-5-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]pyrrol-1-yl]benzoic acid?
The InChIKey is RAVPUNLVOBWPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N2O3/c1-16-8-10-24(32(16)20-13-21(26(33)34)17(2)23(31)14-20)22-12-19(27(28,29)30)9-11-25(22)35-15-18-6-4-3-5-7-18/h3-14H,15,31H2,1-2H3,(H,33,34).
What are the key properties of 3-amino-2-methyl-5-[2-methyl-5-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]pyrrol-1-yl]benzoic acid?
3-amino-2-methyl-5-[2-methyl-5-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]pyrrol-1-yl]benzoic acid has a molecular weight of 480.49 g/mol, XLogP of 6.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-5-[2-methyl-5-[2-phenylmethoxy-5-(trifluoromethyl)phenyl]pyrrol-1-yl]benzoic acid is sourced from PubChem (CID 10028117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).