[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate

C19H18F3NO4 — CID 3965186

IUPAC[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)Cc2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C19H18F3NO4/c1-10-17(12(3)24)11(2)23-18(10)15(25)9-27-16(26)8-13-5-4-6-14(7-13)19(20,21)22/h4-7,23H,8-9H2,1-3H3
InChIKeyTWJIFQWQQGGURK-UHFFFAOYSA-N
MW381.35 g/mol
LogP3.82
Rot. Bonds6

About [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate

[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate (PubChem CID 3965186) has the molecular formula C19H18F3NO4 and a molecular weight of 381.35 g/mol. Its IUPAC name is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
PubChem CID3965186
Molecular FormulaC19H18F3NO4
Molecular Weight381.35 g/mol
Exact Mass381.12
IUPAC Name[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate
SMILESCC(=O)c1c(C)[nH]c(C(=O)COC(=O)Cc2cccc(C(F)(F)F)c2)c1C
InChIInChI=1S/C19H18F3NO4/c1-10-17(12(3)24)11(2)23-18(10)15(25)9-27-16(26)8-13-5-4-6-14(7-13)19(20,21)22/h4-7,23H,8-9H2,1-3H3
InChIKeyTWJIFQWQQGGURK-UHFFFAOYSA-N
XLogP3.82
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
The IUPAC name of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate (CID 3965186) is [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate is CC(=O)c1c(C)[nH]c(C(=O)COC(=O)Cc2cccc(C(F)(F)F)c2)c1C.
What is the InChIKey of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
The InChIKey is TWJIFQWQQGGURK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO4/c1-10-17(12(3)24)11(2)23-18(10)15(25)9-27-16(26)8-13-5-4-6-14(7-13)19(20,21)22/h4-7,23H,8-9H2,1-3H3.
What are the key properties of [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate?
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate has a molecular weight of 381.35 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-[3-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 3965186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).