4-cyano-1-methyl-3-(4-phenylmethoxyphenyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid

C21H15F3N2O3 — CID 69056036

IUPAC4-cyano-1-methyl-3-(4-phenylmethoxyphenyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid
SMILESCn1c(C(=O)O)c(-c2ccc(OCc3ccccc3)cc2)c(C#N)c1C(F)(F)F
InChIInChI=1S/C21H15F3N2O3/c1-26-18(20(27)28)17(16(11-25)19(26)21(22,23)24)14-7-9-15(10-8-14)29-12-13-5-3-2-4-6-13/h2-10H,12H2,1H3,(H,27,28)
InChIKeyUNXLCNWURDZAHQ-UHFFFAOYSA-N
MW400.36 g/mol
LogP4.86
Rot. Bonds5

About 4-cyano-1-methyl-3-(4-phenylmethoxyphenyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid

4-cyano-1-methyl-3-(4-phenylmethoxyphenyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid (PubChem CID 69056036) has the molecular formula C21H15F3N2O3 and a molecular weight of 400.36 g/mol. Its IUPAC name is 4-cyano-1-methyl-3-(4-phenylmethoxyphenyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-cyano-1-methyl-3-(4-phenylmethoxyphenyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid
PubChem CID69056036
Molecular FormulaC21H15F3N2O3
Molecular Weight400.36 g/mol
Exact Mass400.10
IUPAC Name4-cyano-1-methyl-3-(4-phenylmethoxyphenyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid
SMILESCn1c(C(=O)O)c(-c2ccc(OCc3ccccc3)cc2)c(C#N)c1C(F)(F)F
InChIInChI=1S/C21H15F3N2O3/c1-26-18(20(27)28)17(16(11-25)19(26)21(22,23)24)14-7-9-15(10-8-14)29-12-13-5-3-2-4-6-13/h2-10H,12H2,1H3,(H,27,28)
InChIKeyUNXLCNWURDZAHQ-UHFFFAOYSA-N
XLogP4.86
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.36
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-bromo-4-cyano-1-methyl-3-(4-phenylmethoxyphenyl)pyrrole-2-carboxylate
CID 69020505
4-cyano-5-ethyl-1-methyl-3-(4-phenoxyphenyl)pyrrole-2-carboxylic acid
CID 70334453
4-cyano-5-ethyl-3-[4-(2-fluorophenoxy)phenyl]-1-methylpyrrole-2-carboxylic acid
CID 70334769
4-cyano-1,5-dimethyl-3-[4-(2-phenylacetyl)phenyl]pyrrole-2-carboxylic acid;ethane
CID 143040288
2-amino-5,6-dimethyl-4-(4-phenylmethoxyphenyl)pyridine-3-carbonitrile
CID 4633632
ethyl 1,2-diamino-5-cyano-6-oxo-4-(4-phenylmethoxyphenyl)pyridine-3-carboxylate
CID 1486818
4-phenylmethoxybenzoic acid
CID 68896574
2-amino-6-oxo-4-(4-phenylmethoxyphenyl)-1H-pyridine-3,5-dicarbonitrile
CID 169393056
ethyl 4-cyano-5-ethyl-3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-methylpyrrole-2-carboxylate
CID 69060318
3-[4-[(2-chlorophenyl)methoxy]phenyl]-4-cyano-1-methylpyrrole-2-carboxylic acid
CID 70334800
3,3-difluoro-2-hydroxy-3-(4-phenylmethoxyphenyl)propanenitrile
CID 135176100
4-cyano-3-(4-cyclopentyloxyphenyl)-5-ethyl-1-methylpyrrole-2-carboxylic acid
CID 70334423

Frequently Asked Questions

What is the IUPAC name of 4-cyano-1-methyl-3-(4-phenylmethoxyphenyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-cyano-1-methyl-3-(4-phenylmethoxyphenyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid (CID 69056036) is 4-cyano-1-methyl-3-(4-phenylmethoxyphenyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-cyano-1-methyl-3-(4-phenylmethoxyphenyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-cyano-1-methyl-3-(4-phenylmethoxyphenyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid is Cn1c(C(=O)O)c(-c2ccc(OCc3ccccc3)cc2)c(C#N)c1C(F)(F)F.
What is the InChIKey of 4-cyano-1-methyl-3-(4-phenylmethoxyphenyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid?
The InChIKey is UNXLCNWURDZAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N2O3/c1-26-18(20(27)28)17(16(11-25)19(26)21(22,23)24)14-7-9-15(10-8-14)29-12-13-5-3-2-4-6-13/h2-10H,12H2,1H3,(H,27,28).
What are the key properties of 4-cyano-1-methyl-3-(4-phenylmethoxyphenyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid?
4-cyano-1-methyl-3-(4-phenylmethoxyphenyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid has a molecular weight of 400.36 g/mol, XLogP of 4.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-1-methyl-3-(4-phenylmethoxyphenyl)-5-(trifluoromethyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 69056036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).