9-oxo-9-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]nonanoic acid

C20H27F3N2O3 — CID 71523643

IUPAC9-oxo-9-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]nonanoic acid
SMILESO=C(O)CCCCCCCC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H27F3N2O3/c21-20(22,23)16-8-10-17(11-9-16)24-12-14-25(15-13-24)18(26)6-4-2-1-3-5-7-19(27)28/h8-11H,1-7,12-15H2,(H,27,28)
InChIKeyIRQWPZTVZZRGMK-UHFFFAOYSA-N
MW400.44 g/mol
LogP4.17
Rot. Bonds9

About 9-oxo-9-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]nonanoic acid

9-oxo-9-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]nonanoic acid (PubChem CID 71523643) has the molecular formula C20H27F3N2O3 and a molecular weight of 400.44 g/mol. Its IUPAC name is 9-oxo-9-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]nonanoic acid.

Molecular Properties

Compound Name9-oxo-9-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]nonanoic acid
PubChem CID71523643
Molecular FormulaC20H27F3N2O3
Molecular Weight400.44 g/mol
Exact Mass400.20
IUPAC Name9-oxo-9-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]nonanoic acid
SMILESO=C(O)CCCCCCCC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C20H27F3N2O3/c21-20(22,23)16-8-10-17(11-9-16)24-12-14-25(15-13-24)18(26)6-4-2-1-3-5-7-19(27)28/h8-11H,1-7,12-15H2,(H,27,28)
InChIKeyIRQWPZTVZZRGMK-UHFFFAOYSA-N
XLogP4.17
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-hydroxy-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 167913460
2-[2-oxo-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]sulfanylacetic acid
CID 6736505
3,3-dimethyl-5-oxo-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]pentanoic acid
CID 6736534
5-oxo-5-(4-pyridin-4-ylpiperazin-1-yl)pentanoic acid
CID 134069474
3-phenoxy-1-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]propan-1-one
CID 113078078
1,6-bis(4-phenylpiperazin-1-yl)hexane-1,6-dione
CID 2933488
1-[4-(4-aminoanilino)piperidin-1-yl]-4-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-one
CID 70644874
5-oxo-5-[4-(4-phenoxyphenyl)piperazin-1-yl]pentanoic acid
CID 2051581
1-[4-(4-fluorophenyl)piperazin-1-yl]octan-1-one
CID 4161880
1-[4-(4-fluorophenyl)piperazin-1-yl]decan-1-one
CID 3670051
1-(4-ethylpiperazin-1-yl)-2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethanone
CID 57442902
1-[4-(4-fluorophenyl)piperazin-1-yl]hexan-1-one
CID 591294

Frequently Asked Questions

What is the IUPAC name of 9-oxo-9-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]nonanoic acid?
The IUPAC name of 9-oxo-9-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]nonanoic acid (CID 71523643) is 9-oxo-9-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]nonanoic acid.
What is the SMILES notation for 9-oxo-9-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]nonanoic acid?
The canonical SMILES for 9-oxo-9-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]nonanoic acid is O=C(O)CCCCCCCC(=O)N1CCN(c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 9-oxo-9-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]nonanoic acid?
The InChIKey is IRQWPZTVZZRGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F3N2O3/c21-20(22,23)16-8-10-17(11-9-16)24-12-14-25(15-13-24)18(26)6-4-2-1-3-5-7-19(27)28/h8-11H,1-7,12-15H2,(H,27,28).
What are the key properties of 9-oxo-9-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]nonanoic acid?
9-oxo-9-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]nonanoic acid has a molecular weight of 400.44 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-oxo-9-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]nonanoic acid is sourced from PubChem (CID 71523643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).