2-[3-(1-amino-2-methylpropyl)pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

C12H18F3N3O — CID 79097703

IUPAC2-[3-(1-amino-2-methylpropyl)pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(C)C(N)c1ccn(CC(=O)NCC(F)(F)F)c1
InChIInChI=1S/C12H18F3N3O/c1-8(2)11(16)9-3-4-18(5-9)6-10(19)17-7-12(13,14)15/h3-5,8,11H,6-7,16H2,1-2H3,(H,17,19)
InChIKeyUJDBJKWWIVHACK-UHFFFAOYSA-N
MW277.29 g/mol
LogP1.82
Rot. Bonds5

About 2-[3-(1-amino-2-methylpropyl)pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide

2-[3-(1-amino-2-methylpropyl)pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (PubChem CID 79097703) has the molecular formula C12H18F3N3O and a molecular weight of 277.29 g/mol. Its IUPAC name is 2-[3-(1-amino-2-methylpropyl)pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.

Molecular Properties

Compound Name2-[3-(1-amino-2-methylpropyl)pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID79097703
Molecular FormulaC12H18F3N3O
Molecular Weight277.29 g/mol
Exact Mass277.14
IUPAC Name2-[3-(1-amino-2-methylpropyl)pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide
SMILESCC(C)C(N)c1ccn(CC(=O)NCC(F)(F)F)c1
InChIInChI=1S/C12H18F3N3O/c1-8(2)11(16)9-3-4-18(5-9)6-10(19)17-7-12(13,14)15/h3-5,8,11H,6-7,16H2,1-2H3,(H,17,19)
InChIKeyUJDBJKWWIVHACK-UHFFFAOYSA-N
XLogP1.82
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-amino-2-methylpropyl)pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The IUPAC name of 2-[3-(1-amino-2-methylpropyl)pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide (CID 79097703) is 2-[3-(1-amino-2-methylpropyl)pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide.
What is the SMILES notation for 2-[3-(1-amino-2-methylpropyl)pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The canonical SMILES for 2-[3-(1-amino-2-methylpropyl)pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is CC(C)C(N)c1ccn(CC(=O)NCC(F)(F)F)c1.
What is the InChIKey of 2-[3-(1-amino-2-methylpropyl)pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
The InChIKey is UJDBJKWWIVHACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O/c1-8(2)11(16)9-3-4-18(5-9)6-10(19)17-7-12(13,14)15/h3-5,8,11H,6-7,16H2,1-2H3,(H,17,19).
What are the key properties of 2-[3-(1-amino-2-methylpropyl)pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide?
2-[3-(1-amino-2-methylpropyl)pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide has a molecular weight of 277.29 g/mol, XLogP of 1.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-amino-2-methylpropyl)pyrrol-1-yl]-N-(2,2,2-trifluoroethyl)acetamide is sourced from PubChem (CID 79097703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).