3,3-dimethyl-5-oxo-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pentanoic acid

C18H23F3N2O3 — CID 6736534

IUPAC3,3-dimethyl-5-oxo-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H23F3N2O3/c1-17(2,12-16(25)26)11-15(24)23-9-7-22(8-10-23)14-5-3-13(4-6-14)18(19,20)21/h3-6H,7-12H2,1-2H3,(H,25,26)
InChIKeyPLQUEHKMEFJWSR-UHFFFAOYSA-N
MW372.39 g/mol
LogP3.24
Rot. Bonds5

About 3,3-dimethyl-5-oxo-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pentanoic acid

3,3-dimethyl-5-oxo-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pentanoic acid (PubChem CID 6736534) has the molecular formula C18H23F3N2O3 and a molecular weight of 372.39 g/mol. Its IUPAC name is 3,3-dimethyl-5-oxo-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pentanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-5-oxo-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pentanoic acid
PubChem CID6736534
Molecular FormulaC18H23F3N2O3
Molecular Weight372.39 g/mol
Exact Mass372.17
IUPAC Name3,3-dimethyl-5-oxo-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C18H23F3N2O3/c1-17(2,12-16(25)26)11-15(24)23-9-7-22(8-10-23)14-5-3-13(4-6-14)18(19,20)21/h3-6H,7-12H2,1-2H3,(H,25,26)
InChIKeyPLQUEHKMEFJWSR-UHFFFAOYSA-N
XLogP3.24
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-dimethyl-5-oxo-5-(4-phenylpiperazin-1-yl)pentanoic acid
CID 5136113
2-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylacetic acid
CID 6736505
9-oxo-9-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]nonanoic acid
CID 71523643
4-hydroxy-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 167913460
1-(4-ethylpiperazin-1-yl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 57442902
1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-[4-(4-fluorophenyl)piperazin-1-yl]-3,3-dimethylpentane-1,5-dione
CID 7318891
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 7274685
3-phenoxy-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 113078078
1-[4-(4-methoxyphenyl)piperazin-1-yl]-2-[4-(trifluoromethyl)anilino]ethanone
CID 51183110
(2R)-2-amino-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 97341723
3-amino-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-methylbutan-1-one
CID 64685927
3-hydroxy-1-[4-(4-hydroxyphenyl)piperazin-1-yl]-3-phenylbutan-1-one
CID 110024245

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-oxo-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pentanoic acid?
The IUPAC name of 3,3-dimethyl-5-oxo-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pentanoic acid (CID 6736534) is 3,3-dimethyl-5-oxo-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pentanoic acid.
What is the SMILES notation for 3,3-dimethyl-5-oxo-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pentanoic acid?
The canonical SMILES for 3,3-dimethyl-5-oxo-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pentanoic acid is CC(C)(CC(=O)O)CC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 3,3-dimethyl-5-oxo-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pentanoic acid?
The InChIKey is PLQUEHKMEFJWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N2O3/c1-17(2,12-16(25)26)11-15(24)23-9-7-22(8-10-23)14-5-3-13(4-6-14)18(19,20)21/h3-6H,7-12H2,1-2H3,(H,25,26).
What are the key properties of 3,3-dimethyl-5-oxo-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pentanoic acid?
3,3-dimethyl-5-oxo-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pentanoic acid has a molecular weight of 372.39 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-oxo-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pentanoic acid is sourced from PubChem (CID 6736534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).