4-[methyl-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid

C12H20F3N3O3 — CID 62969345

IUPAC4-[methyl-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H20F3N3O3/c1-16(4-2-3-10(19)20)11(21)18-7-5-17(6-8-18)9-12(13,14)15/h2-9H2,1H3,(H,19,20)
InChIKeyALNIGOQTTPNLHJ-UHFFFAOYSA-N
MW311.30 g/mol
LogP1.08
Rot. Bonds5

About 4-[methyl-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid

4-[methyl-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid (PubChem CID 62969345) has the molecular formula C12H20F3N3O3 and a molecular weight of 311.30 g/mol. Its IUPAC name is 4-[methyl-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid
PubChem CID62969345
Molecular FormulaC12H20F3N3O3
Molecular Weight311.30 g/mol
Exact Mass311.15
IUPAC Name4-[methyl-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H20F3N3O3/c1-16(4-2-3-10(19)20)11(21)18-7-5-17(6-8-18)9-12(13,14)15/h2-9H2,1H3,(H,19,20)
InChIKeyALNIGOQTTPNLHJ-UHFFFAOYSA-N
XLogP1.08
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid?
The IUPAC name of 4-[methyl-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid (CID 62969345) is 4-[methyl-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid.
What is the SMILES notation for 4-[methyl-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid?
The canonical SMILES for 4-[methyl-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid is CN(CCCC(=O)O)C(=O)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 4-[methyl-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid?
The InChIKey is ALNIGOQTTPNLHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F3N3O3/c1-16(4-2-3-10(19)20)11(21)18-7-5-17(6-8-18)9-12(13,14)15/h2-9H2,1H3,(H,19,20).
What are the key properties of 4-[methyl-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid?
4-[methyl-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid has a molecular weight of 311.30 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]amino]butanoic acid is sourced from PubChem (CID 62969345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).