methyl 4-[2,5-dimethyl-3-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]pyrrol-1-yl]benzoate

C22H19F3N2O4 — CID 2115265

IUPACmethyl 4-[2,5-dimethyl-3-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C(=O)Cn3cc(C(F)(F)F)ccc3=O)c2C)cc1
InChIInChI=1S/C22H19F3N2O4/c1-13-10-18(14(2)27(13)17-7-4-15(5-8-17)21(30)31-3)19(28)12-26-11-16(22(23,24)25)6-9-20(26)29/h4-11H,12H2,1-3H3
InChIKeyONTWJBFAVQOQIT-UHFFFAOYSA-N
MW432.40 g/mol
LogP3.94
Rot. Bonds5

About methyl 4-[2,5-dimethyl-3-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]pyrrol-1-yl]benzoate

methyl 4-[2,5-dimethyl-3-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]pyrrol-1-yl]benzoate (PubChem CID 2115265) has the molecular formula C22H19F3N2O4 and a molecular weight of 432.40 g/mol. Its IUPAC name is methyl 4-[2,5-dimethyl-3-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2,5-dimethyl-3-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]pyrrol-1-yl]benzoate
PubChem CID2115265
Molecular FormulaC22H19F3N2O4
Molecular Weight432.40 g/mol
Exact Mass432.13
IUPAC Namemethyl 4-[2,5-dimethyl-3-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(C(=O)Cn3cc(C(F)(F)F)ccc3=O)c2C)cc1
InChIInChI=1S/C22H19F3N2O4/c1-13-10-18(14(2)27(13)17-7-4-15(5-8-17)21(30)31-3)19(28)12-26-11-16(22(23,24)25)6-9-20(26)29/h4-11H,12H2,1-3H3
InChIKeyONTWJBFAVQOQIT-UHFFFAOYSA-N
XLogP3.94
TPSA70.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.40
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,5-dimethyl-3-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]pyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[2,5-dimethyl-3-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]pyrrol-1-yl]benzoate (CID 2115265) is methyl 4-[2,5-dimethyl-3-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[2,5-dimethyl-3-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[2,5-dimethyl-3-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]pyrrol-1-yl]benzoate is COC(=O)c1ccc(-n2c(C)cc(C(=O)Cn3cc(C(F)(F)F)ccc3=O)c2C)cc1.
What is the InChIKey of methyl 4-[2,5-dimethyl-3-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]pyrrol-1-yl]benzoate?
The InChIKey is ONTWJBFAVQOQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N2O4/c1-13-10-18(14(2)27(13)17-7-4-15(5-8-17)21(30)31-3)19(28)12-26-11-16(22(23,24)25)6-9-20(26)29/h4-11H,12H2,1-3H3.
What are the key properties of methyl 4-[2,5-dimethyl-3-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]pyrrol-1-yl]benzoate?
methyl 4-[2,5-dimethyl-3-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]pyrrol-1-yl]benzoate has a molecular weight of 432.40 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,5-dimethyl-3-[2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 2115265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).