3-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]amino]propanoic acid

C16H20F3N3O3 — CID 122019476

IUPAC3-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H20F3N3O3/c17-16(18,19)13-3-1-2-12(10-13)11-21-6-8-22(9-7-21)15(25)20-5-4-14(23)24/h1-3,10H,4-9,11H2,(H,20,25)(H,23,24)
InChIKeyTUQLUWPKBOMEFV-UHFFFAOYSA-N
MW359.35 g/mol
LogP2.01
Rot. Bonds5

About 3-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]amino]propanoic acid

3-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]amino]propanoic acid (PubChem CID 122019476) has the molecular formula C16H20F3N3O3 and a molecular weight of 359.35 g/mol. Its IUPAC name is 3-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]amino]propanoic acid
PubChem CID122019476
Molecular FormulaC16H20F3N3O3
Molecular Weight359.35 g/mol
Exact Mass359.15
IUPAC Name3-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H20F3N3O3/c17-16(18,19)13-3-1-2-12(10-13)11-21-6-8-22(9-7-21)15(25)20-5-4-14(23)24/h1-3,10H,4-9,11H2,(H,20,25)(H,23,24)
InChIKeyTUQLUWPKBOMEFV-UHFFFAOYSA-N
XLogP2.01
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,2-trifluoro-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 19329601
3-[4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-1-yl]propanoic acid
CID 19471313
4-[[4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-diazepane-1-carbonyl]amino]butanoic acid
CID 122021703
[6-oxo-6-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]hexyl]urea
CID 9474424
4-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one
CID 119833281
2-(methylamino)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone;hydrochloride
CID 120703341
4-amino-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-1-one;dihydrochloride
CID 119833280
1-[3-oxo-3-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]propyl]pyrazole-4-carboxylic acid
CID 19483094
cyclohexyl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329676
4-benzoyl-N-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carboxamide
CID 9467071
4-[[3-[3-(trifluoromethyl)phenoxy]phenyl]methyl]piperazine-1-carboxylic acid
CID 68722428
4-[2-[3-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylic acid
CID 67357875

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]amino]propanoic acid (CID 122019476) is 3-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)N1CCN(Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 3-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]amino]propanoic acid?
The InChIKey is TUQLUWPKBOMEFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3O3/c17-16(18,19)13-3-1-2-12(10-13)11-21-6-8-22(9-7-21)15(25)20-5-4-14(23)24/h1-3,10H,4-9,11H2,(H,20,25)(H,23,24).
What are the key properties of 3-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]amino]propanoic acid?
3-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]amino]propanoic acid has a molecular weight of 359.35 g/mol, XLogP of 2.01, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[3-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]amino]propanoic acid is sourced from PubChem (CID 122019476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).