3,3-dimethyl-5-oxo-5-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentanoic acid

C17H22F3N3O3 — CID 6736473

IUPAC3,3-dimethyl-5-oxo-5-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)N1CCN(c2cc(C(F)(F)F)ccn2)CC1
InChIInChI=1S/C17H22F3N3O3/c1-16(2,11-15(25)26)10-14(24)23-7-5-22(6-8-23)13-9-12(3-4-21-13)17(18,19)20/h3-4,9H,5-8,10-11H2,1-2H3,(H,25,26)
InChIKeyWGVQEEDPOGVTSQ-UHFFFAOYSA-N
MW373.38 g/mol
LogP2.64
Rot. Bonds5

About 3,3-dimethyl-5-oxo-5-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentanoic acid

3,3-dimethyl-5-oxo-5-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentanoic acid (PubChem CID 6736473) has the molecular formula C17H22F3N3O3 and a molecular weight of 373.38 g/mol. Its IUPAC name is 3,3-dimethyl-5-oxo-5-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentanoic acid.

Molecular Properties

Compound Name3,3-dimethyl-5-oxo-5-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentanoic acid
PubChem CID6736473
Molecular FormulaC17H22F3N3O3
Molecular Weight373.38 g/mol
Exact Mass373.16
IUPAC Name3,3-dimethyl-5-oxo-5-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)N1CCN(c2cc(C(F)(F)F)ccn2)CC1
InChIInChI=1S/C17H22F3N3O3/c1-16(2,11-15(25)26)10-14(24)23-7-5-22(6-8-23)13-9-12(3-4-21-13)17(18,19)20/h3-4,9H,5-8,10-11H2,1-2H3,(H,25,26)
InChIKeyWGVQEEDPOGVTSQ-UHFFFAOYSA-N
XLogP2.64
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.38
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-5-oxo-5-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentanoic acid?
The IUPAC name of 3,3-dimethyl-5-oxo-5-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentanoic acid (CID 6736473) is 3,3-dimethyl-5-oxo-5-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentanoic acid.
What is the SMILES notation for 3,3-dimethyl-5-oxo-5-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentanoic acid?
The canonical SMILES for 3,3-dimethyl-5-oxo-5-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentanoic acid is CC(C)(CC(=O)O)CC(=O)N1CCN(c2cc(C(F)(F)F)ccn2)CC1.
What is the InChIKey of 3,3-dimethyl-5-oxo-5-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentanoic acid?
The InChIKey is WGVQEEDPOGVTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3O3/c1-16(2,11-15(25)26)10-14(24)23-7-5-22(6-8-23)13-9-12(3-4-21-13)17(18,19)20/h3-4,9H,5-8,10-11H2,1-2H3,(H,25,26).
What are the key properties of 3,3-dimethyl-5-oxo-5-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentanoic acid?
3,3-dimethyl-5-oxo-5-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentanoic acid has a molecular weight of 373.38 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-5-oxo-5-[4-[4-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pentanoic acid is sourced from PubChem (CID 6736473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).