4-methyl-2-[3-piperazin-1-yl-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid

C23H27F3N2O2 — CID 25267639

IUPAC4-methyl-2-[3-piperazin-1-yl-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(N2CCNCC2)c1
InChIInChI=1S/C23H27F3N2O2/c1-15(2)11-21(22(29)30)18-12-17(13-20(14-18)28-9-7-27-8-10-28)16-3-5-19(6-4-16)23(24,25)26/h3-6,12-15,21,27H,7-11H2,1-2H3,(H,29,30)
InChIKeyRHZXGXCZSQHCQL-UHFFFAOYSA-N
MW420.48 g/mol
LogP5.00
Rot. Bonds6

About 4-methyl-2-[3-piperazin-1-yl-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid

4-methyl-2-[3-piperazin-1-yl-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid (PubChem CID 25267639) has the molecular formula C23H27F3N2O2 and a molecular weight of 420.48 g/mol. Its IUPAC name is 4-methyl-2-[3-piperazin-1-yl-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[3-piperazin-1-yl-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
PubChem CID25267639
Molecular FormulaC23H27F3N2O2
Molecular Weight420.48 g/mol
Exact Mass420.20
IUPAC Name4-methyl-2-[3-piperazin-1-yl-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(N2CCNCC2)c1
InChIInChI=1S/C23H27F3N2O2/c1-15(2)11-21(22(29)30)18-12-17(13-20(14-18)28-9-7-27-8-10-28)16-3-5-19(6-4-16)23(24,25)26/h3-6,12-15,21,27H,7-11H2,1-2H3,(H,29,30)
InChIKeyRHZXGXCZSQHCQL-UHFFFAOYSA-N
XLogP5.00
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.48
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-piperazin-1-yl-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[3-piperazin-1-yl-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid (CID 25267639) is 4-methyl-2-[3-piperazin-1-yl-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[3-piperazin-1-yl-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[3-piperazin-1-yl-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid is CC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(N2CCNCC2)c1.
What is the InChIKey of 4-methyl-2-[3-piperazin-1-yl-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The InChIKey is RHZXGXCZSQHCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N2O2/c1-15(2)11-21(22(29)30)18-12-17(13-20(14-18)28-9-7-27-8-10-28)16-3-5-19(6-4-16)23(24,25)26/h3-6,12-15,21,27H,7-11H2,1-2H3,(H,29,30).
What are the key properties of 4-methyl-2-[3-piperazin-1-yl-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
4-methyl-2-[3-piperazin-1-yl-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid has a molecular weight of 420.48 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-piperazin-1-yl-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid is sourced from PubChem (CID 25267639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).