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

C30H30F6N2O2 — CID 25267637

IUPAC4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]pentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C30H30F6N2O2/c1-19(2)15-27(28(39)40)22-16-21(20-3-5-23(6-4-20)29(31,32)33)17-26(18-22)38-13-11-37(12-14-38)25-9-7-24(8-10-25)30(34,35)36/h3-10,16-19,27H,11-15H2,1-2H3,(H,39,40)
InChIKeyIJEDXYOYRFKMHV-UHFFFAOYSA-N
MW564.57 g/mol
LogP7.93
Rot. Bonds7

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

4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]pentanoic acid (PubChem CID 25267637) has the molecular formula C30H30F6N2O2 and a molecular weight of 564.57 g/mol. Its IUPAC name is 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]pentanoic acid
PubChem CID25267637
Molecular FormulaC30H30F6N2O2
Molecular Weight564.57 g/mol
Exact Mass564.22
IUPAC Name4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]pentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1
InChIInChI=1S/C30H30F6N2O2/c1-19(2)15-27(28(39)40)22-16-21(20-3-5-23(6-4-20)29(31,32)33)17-26(18-22)38-13-11-37(12-14-38)25-9-7-24(8-10-25)30(34,35)36/h3-10,16-19,27H,11-15H2,1-2H3,(H,39,40)
InChIKeyIJEDXYOYRFKMHV-UHFFFAOYSA-N
XLogP7.93
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.57
LogP ≤ 57.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]pentanoic acid (CID 25267637) is 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]pentanoic acid is CC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(N2CCN(c3ccc(C(F)(F)F)cc3)CC2)c1.
What is the InChIKey of 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]pentanoic acid?
The InChIKey is IJEDXYOYRFKMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F6N2O2/c1-19(2)15-27(28(39)40)22-16-21(20-3-5-23(6-4-20)29(31,32)33)17-26(18-22)38-13-11-37(12-14-38)25-9-7-24(8-10-25)30(34,35)36/h3-10,16-19,27H,11-15H2,1-2H3,(H,39,40).
What are the key properties of 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]pentanoic acid?
4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]pentanoic acid has a molecular weight of 564.57 g/mol, XLogP of 7.93, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]phenyl]pentanoic acid is sourced from PubChem (CID 25267637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).