2-[4-(2,8-dimethylnonan-5-yl)-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetic acid

C24H37F3N2O2 — CID 59201261

IUPAC2-[4-(2,8-dimethylnonan-5-yl)-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetic acid
SMILESCC(C)CCC(CCC(C)C)N1CCN(CC(=O)O)CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H37F3N2O2/c1-17(2)5-11-21(12-6-18(3)4)29-14-13-28(16-23(30)31)15-22(29)19-7-9-20(10-8-19)24(25,26)27/h7-10,17-18,21-22H,5-6,11-16H2,1-4H3,(H,30,31)
InChIKeyYKUURTSCARLJND-UHFFFAOYSA-N
MW442.57 g/mol
LogP5.69
Rot. Bonds10

About 2-[4-(2,8-dimethylnonan-5-yl)-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetic acid

2-[4-(2,8-dimethylnonan-5-yl)-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetic acid (PubChem CID 59201261) has the molecular formula C24H37F3N2O2 and a molecular weight of 442.57 g/mol. Its IUPAC name is 2-[4-(2,8-dimethylnonan-5-yl)-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(2,8-dimethylnonan-5-yl)-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetic acid
PubChem CID59201261
Molecular FormulaC24H37F3N2O2
Molecular Weight442.57 g/mol
Exact Mass442.28
IUPAC Name2-[4-(2,8-dimethylnonan-5-yl)-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetic acid
SMILESCC(C)CCC(CCC(C)C)N1CCN(CC(=O)O)CC1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C24H37F3N2O2/c1-17(2)5-11-21(12-6-18(3)4)29-14-13-28(16-23(30)31)15-22(29)19-7-9-20(10-8-19)24(25,26)27/h7-10,17-18,21-22H,5-6,11-16H2,1-4H3,(H,30,31)
InChIKeyYKUURTSCARLJND-UHFFFAOYSA-N
XLogP5.69
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.57
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,8-dimethylnonan-5-yl)-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-[4-(2,8-dimethylnonan-5-yl)-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetic acid (CID 59201261) is 2-[4-(2,8-dimethylnonan-5-yl)-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(2,8-dimethylnonan-5-yl)-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-[4-(2,8-dimethylnonan-5-yl)-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetic acid is CC(C)CCC(CCC(C)C)N1CCN(CC(=O)O)CC1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-(2,8-dimethylnonan-5-yl)-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetic acid?
The InChIKey is YKUURTSCARLJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37F3N2O2/c1-17(2)5-11-21(12-6-18(3)4)29-14-13-28(16-23(30)31)15-22(29)19-7-9-20(10-8-19)24(25,26)27/h7-10,17-18,21-22H,5-6,11-16H2,1-4H3,(H,30,31).
What are the key properties of 2-[4-(2,8-dimethylnonan-5-yl)-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetic acid?
2-[4-(2,8-dimethylnonan-5-yl)-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetic acid has a molecular weight of 442.57 g/mol, XLogP of 5.69, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,8-dimethylnonan-5-yl)-3-[4-(trifluoromethyl)phenyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 59201261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).