methyl 5-acetyl-2-[2-[3-benzyl-4-(difluoromethoxy)anilino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate

C25H24F2N2O5 — CID 166434895

IUPACmethyl 5-acetyl-2-[2-[3-benzyl-4-(difluoromethoxy)anilino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(CC(=O)Nc2ccc(OC(F)F)c(Cc3ccccc3)c2)[nH]c(C(C)=O)c1C
InChIInChI=1S/C25H24F2N2O5/c1-14-22(24(32)33-3)19(29-23(14)15(2)30)13-21(31)28-18-9-10-20(34-25(26)27)17(12-18)11-16-7-5-4-6-8-16/h4-10,12,25,29H,11,13H2,1-3H3,(H,28,31)
InChIKeyXNQLWFIJJTUNEF-UHFFFAOYSA-N
MW470.47 g/mol
LogP4.69
Rot. Bonds9

About methyl 5-acetyl-2-[2-[3-benzyl-4-(difluoromethoxy)anilino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate

methyl 5-acetyl-2-[2-[3-benzyl-4-(difluoromethoxy)anilino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate (PubChem CID 166434895) has the molecular formula C25H24F2N2O5 and a molecular weight of 470.47 g/mol. Its IUPAC name is methyl 5-acetyl-2-[2-[3-benzyl-4-(difluoromethoxy)anilino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-[2-[3-benzyl-4-(difluoromethoxy)anilino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
PubChem CID166434895
Molecular FormulaC25H24F2N2O5
Molecular Weight470.47 g/mol
Exact Mass470.17
IUPAC Namemethyl 5-acetyl-2-[2-[3-benzyl-4-(difluoromethoxy)anilino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(CC(=O)Nc2ccc(OC(F)F)c(Cc3ccccc3)c2)[nH]c(C(C)=O)c1C
InChIInChI=1S/C25H24F2N2O5/c1-14-22(24(32)33-3)19(29-23(14)15(2)30)13-21(31)28-18-9-10-20(34-25(26)27)17(12-18)11-16-7-5-4-6-8-16/h4-10,12,25,29H,11,13H2,1-3H3,(H,28,31)
InChIKeyXNQLWFIJJTUNEF-UHFFFAOYSA-N
XLogP4.69
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.47
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 5-acetyl-2-[2-(4-fluoroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 17481500
N-[3-benzyl-4-(difluoromethoxy)phenyl]-2-(3-fluorophenyl)acetamide
CID 18288051
methyl 5-acetyl-2-[2-(4-bromoanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 17476308
methyl 5-acetyl-2-[2-(3,5-difluoroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 51269877
N-[3-benzyl-4-(difluoromethoxy)phenyl]-2-ethoxyacetamide
CID 134032534
N-[3-benzyl-4-(difluoromethoxy)phenyl]-2-(2,4-dimethoxyphenyl)acetamide
CID 18205374
N-[3-benzyl-4-(difluoromethoxy)phenyl]-4-(5-methylthiophen-2-yl)-4-oxobutanamide
CID 18289944
methyl 5-acetyl-2-[2-[(2-benzyl-5-methylpyrazol-3-yl)amino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 55551838
N-[3-benzyl-4-(difluoromethoxy)phenyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 18207459
N-[3-benzyl-4-(difluoromethoxy)phenyl]-2-[methyl(methylsulfonyl)amino]acetamide
CID 55607654
methyl 5-acetyl-2-[2-(2-chloroanilino)-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate
CID 17445737
methyl 5-acetyl-4-methyl-2-[2-[4-[methyl(propan-2-yl)sulfamoyl]anilino]-2-oxoethyl]-1H-pyrrole-3-carboxylate
CID 55407204

Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-[2-[3-benzyl-4-(difluoromethoxy)anilino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-acetyl-2-[2-[3-benzyl-4-(difluoromethoxy)anilino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate (CID 166434895) is methyl 5-acetyl-2-[2-[3-benzyl-4-(difluoromethoxy)anilino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-[2-[3-benzyl-4-(difluoromethoxy)anilino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-[2-[3-benzyl-4-(difluoromethoxy)anilino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(CC(=O)Nc2ccc(OC(F)F)c(Cc3ccccc3)c2)[nH]c(C(C)=O)c1C.
What is the InChIKey of methyl 5-acetyl-2-[2-[3-benzyl-4-(difluoromethoxy)anilino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is XNQLWFIJJTUNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N2O5/c1-14-22(24(32)33-3)19(29-23(14)15(2)30)13-21(31)28-18-9-10-20(34-25(26)27)17(12-18)11-16-7-5-4-6-8-16/h4-10,12,25,29H,11,13H2,1-3H3,(H,28,31).
What are the key properties of methyl 5-acetyl-2-[2-[3-benzyl-4-(difluoromethoxy)anilino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate?
methyl 5-acetyl-2-[2-[3-benzyl-4-(difluoromethoxy)anilino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 470.47 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-[2-[3-benzyl-4-(difluoromethoxy)anilino]-2-oxoethyl]-4-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 166434895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).