methyl 3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate

C11H10F6N2O3 — CID 3419081

IUPACmethyl 3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCOC(=O)C(NC(=O)C(F)(F)F)(c1cccn1C)C(F)(F)F
InChIInChI=1S/C11H10F6N2O3/c1-19-5-3-4-6(19)9(8(21)22-2,11(15,16)17)18-7(20)10(12,13)14/h3-5H,1-2H3,(H,18,20)
InChIKeyRLSGRZCASNIBRZ-UHFFFAOYSA-N
MW332.20 g/mol
LogP1.63
Rot. Bonds3

About methyl 3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate

methyl 3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 3419081) has the molecular formula C11H10F6N2O3 and a molecular weight of 332.20 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID3419081
Molecular FormulaC11H10F6N2O3
Molecular Weight332.20 g/mol
Exact Mass332.06
IUPAC Namemethyl 3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCOC(=O)C(NC(=O)C(F)(F)F)(c1cccn1C)C(F)(F)F
InChIInChI=1S/C11H10F6N2O3/c1-19-5-3-4-6(19)9(8(21)22-2,11(15,16)17)18-7(20)10(12,13)14/h3-5H,1-2H3,(H,18,20)
InChIKeyRLSGRZCASNIBRZ-UHFFFAOYSA-N
XLogP1.63
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 3419081) is methyl 3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate is COC(=O)C(NC(=O)C(F)(F)F)(c1cccn1C)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is RLSGRZCASNIBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F6N2O3/c1-19-5-3-4-6(19)9(8(21)22-2,11(15,16)17)18-7(20)10(12,13)14/h3-5H,1-2H3,(H,18,20).
What are the key properties of methyl 3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
methyl 3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 332.20 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 3419081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).