[1-[3-ethyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid

C13H20F3N3O4 — CID 154997838

IUPAC[1-[3-ethyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid
SMILESCCC1CN(C(=O)C(C)(C)NC(=O)O)CCN1C(=O)C(F)(F)F
InChIInChI=1S/C13H20F3N3O4/c1-4-8-7-18(9(20)12(2,3)17-11(22)23)5-6-19(8)10(21)13(14,15)16/h8,17H,4-7H2,1-3H3,(H,22,23)
InChIKeyLWBMISFETUUAOW-UHFFFAOYSA-N
MW339.31 g/mol
LogP1.04
Rot. Bonds3

About [1-[3-ethyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid

[1-[3-ethyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid (PubChem CID 154997838) has the molecular formula C13H20F3N3O4 and a molecular weight of 339.31 g/mol. Its IUPAC name is [1-[3-ethyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[3-ethyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid
PubChem CID154997838
Molecular FormulaC13H20F3N3O4
Molecular Weight339.31 g/mol
Exact Mass339.14
IUPAC Name[1-[3-ethyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid
SMILESCCC1CN(C(=O)C(C)(C)NC(=O)O)CCN1C(=O)C(F)(F)F
InChIInChI=1S/C13H20F3N3O4/c1-4-8-7-18(9(20)12(2,3)17-11(22)23)5-6-19(8)10(21)13(14,15)16/h8,17H,4-7H2,1-3H3,(H,22,23)
InChIKeyLWBMISFETUUAOW-UHFFFAOYSA-N
XLogP1.04
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-[3-ethyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [1-[3-ethyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid (CID 154997838) is [1-[3-ethyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [1-[3-ethyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [1-[3-ethyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid is CCC1CN(C(=O)C(C)(C)NC(=O)O)CCN1C(=O)C(F)(F)F.
What is the InChIKey of [1-[3-ethyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid?
The InChIKey is LWBMISFETUUAOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O4/c1-4-8-7-18(9(20)12(2,3)17-11(22)23)5-6-19(8)10(21)13(14,15)16/h8,17H,4-7H2,1-3H3,(H,22,23).
What are the key properties of [1-[3-ethyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid?
[1-[3-ethyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid has a molecular weight of 339.31 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-ethyl-4-(2,2,2-trifluoroacetyl)piperazin-1-yl]-2-methyl-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 154997838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).