[2-methyl-5-(4-methylsulfonylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl 3-methoxybenzoate

C28H24F3NO5S — CID 3739057

IUPAC[2-methyl-5-(4-methylsulfonylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCc2cc(-c3ccc(S(C)(=O)=O)cc3)n(-c3cccc(C(F)(F)F)c3)c2C)c1
InChIInChI=1S/C28H24F3NO5S/c1-18-21(17-37-27(33)20-6-4-9-24(14-20)36-2)15-26(19-10-12-25(13-11-19)38(3,34)35)32(18)23-8-5-7-22(16-23)28(29,30)31/h4-16H,17H2,1-3H3
InChIKeyWTBMXKLIMQWYPL-UHFFFAOYSA-N
MW543.56 g/mol
LogP6.24
Rot. Bonds7

About [2-methyl-5-(4-methylsulfonylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl 3-methoxybenzoate

[2-methyl-5-(4-methylsulfonylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl 3-methoxybenzoate (PubChem CID 3739057) has the molecular formula C28H24F3NO5S and a molecular weight of 543.56 g/mol. Its IUPAC name is [2-methyl-5-(4-methylsulfonylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl 3-methoxybenzoate.

Molecular Properties

Compound Name[2-methyl-5-(4-methylsulfonylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl 3-methoxybenzoate
PubChem CID3739057
Molecular FormulaC28H24F3NO5S
Molecular Weight543.56 g/mol
Exact Mass543.13
IUPAC Name[2-methyl-5-(4-methylsulfonylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl 3-methoxybenzoate
SMILESCOc1cccc(C(=O)OCc2cc(-c3ccc(S(C)(=O)=O)cc3)n(-c3cccc(C(F)(F)F)c3)c2C)c1
InChIInChI=1S/C28H24F3NO5S/c1-18-21(17-37-27(33)20-6-4-9-24(14-20)36-2)15-26(19-10-12-25(13-11-19)38(3,34)35)32(18)23-8-5-7-22(16-23)28(29,30)31/h4-16H,17H2,1-3H3
InChIKeyWTBMXKLIMQWYPL-UHFFFAOYSA-N
XLogP6.24
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.56
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[[2,2,2-trifluoro-1-[1-(4-fluorophenyl)-2-methyl-5-(4-methylsulfonylphenyl)pyrrol-3-yl]ethylidene]amino] 3-methoxybenzoate
CID 5192473
2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]acetamide
CID 68806267
1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]-2-(4-methylsulfonylphenoxy)ethanone
CID 55358864
[2-(3-methoxyphenyl)-2-oxoethyl] 4-methylsulfonylbenzoate
CID 41237601
methyl 5-(4-bromophenyl)-2-methyl-1-[3-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
CID 4715432
(4-methoxyphenyl) 3-(trifluoromethyl)benzoate
CID 532434
ethyl 5-methoxy-2-methyl-1-[3-(trifluoromethyl)phenyl]indole-3-carboxylate
CID 56690107
2-(3-methoxyphenyl)-1-(4-methylsulfonylphenyl)-4-(trifluoromethyl)benzene
CID 16754445
2-[2-methyl-5-(4-methylsulfonylphenyl)-1-phenylpyrrol-3-yl]ethanol
CID 66693208
ethyl 3-[3-(trifluoromethyl)phenoxy]benzoate
CID 133056470
(2,5-dimethoxyphenyl)methyl 3-methoxybenzoate
CID 18155855
5-cyano-6-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-oxo-1-[3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
CID 66725168

Frequently Asked Questions

What is the IUPAC name of [2-methyl-5-(4-methylsulfonylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl 3-methoxybenzoate?
The IUPAC name of [2-methyl-5-(4-methylsulfonylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl 3-methoxybenzoate (CID 3739057) is [2-methyl-5-(4-methylsulfonylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl 3-methoxybenzoate.
What is the SMILES notation for [2-methyl-5-(4-methylsulfonylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl 3-methoxybenzoate?
The canonical SMILES for [2-methyl-5-(4-methylsulfonylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl 3-methoxybenzoate is COc1cccc(C(=O)OCc2cc(-c3ccc(S(C)(=O)=O)cc3)n(-c3cccc(C(F)(F)F)c3)c2C)c1.
What is the InChIKey of [2-methyl-5-(4-methylsulfonylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl 3-methoxybenzoate?
The InChIKey is WTBMXKLIMQWYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3NO5S/c1-18-21(17-37-27(33)20-6-4-9-24(14-20)36-2)15-26(19-10-12-25(13-11-19)38(3,34)35)32(18)23-8-5-7-22(16-23)28(29,30)31/h4-16H,17H2,1-3H3.
What are the key properties of [2-methyl-5-(4-methylsulfonylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl 3-methoxybenzoate?
[2-methyl-5-(4-methylsulfonylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl 3-methoxybenzoate has a molecular weight of 543.56 g/mol, XLogP of 6.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-5-(4-methylsulfonylphenyl)-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]methyl 3-methoxybenzoate is sourced from PubChem (CID 3739057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).