1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]ethanone

C20H24F2N2O4 — CID 2112925

IUPAC1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]ethanone
SMILESCOc1cc(CN(C)CC(=O)c2[nH]c(C)c(C(C)=O)c2C)ccc1OC(F)F
InChIInChI=1S/C20H24F2N2O4/c1-11-18(13(3)25)12(2)23-19(11)15(26)10-24(4)9-14-6-7-16(28-20(21)22)17(8-14)27-5/h6-8,20,23H,9-10H2,1-5H3
InChIKeyJBWDHCGTOVLRIE-UHFFFAOYSA-N
MW394.42 g/mol
LogP3.76
Rot. Bonds9

About 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]ethanone

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]ethanone (PubChem CID 2112925) has the molecular formula C20H24F2N2O4 and a molecular weight of 394.42 g/mol. Its IUPAC name is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]ethanone.

Molecular Properties

Compound Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]ethanone
PubChem CID2112925
Molecular FormulaC20H24F2N2O4
Molecular Weight394.42 g/mol
Exact Mass394.17
IUPAC Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]ethanone
SMILESCOc1cc(CN(C)CC(=O)c2[nH]c(C)c(C(C)=O)c2C)ccc1OC(F)F
InChIInChI=1S/C20H24F2N2O4/c1-11-18(13(3)25)12(2)23-19(11)15(26)10-24(4)9-14-6-7-16(28-20(21)22)17(8-14)27-5/h6-8,20,23H,9-10H2,1-5H3
InChIKeyJBWDHCGTOVLRIE-UHFFFAOYSA-N
XLogP3.76
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]ethanone?
The IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]ethanone (CID 2112925) is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]ethanone.
What is the SMILES notation for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]ethanone?
The canonical SMILES for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]ethanone is COc1cc(CN(C)CC(=O)c2[nH]c(C)c(C(C)=O)c2C)ccc1OC(F)F.
What is the InChIKey of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]ethanone?
The InChIKey is JBWDHCGTOVLRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F2N2O4/c1-11-18(13(3)25)12(2)23-19(11)15(26)10-24(4)9-14-6-7-16(28-20(21)22)17(8-14)27-5/h6-8,20,23H,9-10H2,1-5H3.
What are the key properties of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]ethanone?
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]ethanone has a molecular weight of 394.42 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]ethanone is sourced from PubChem (CID 2112925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).