4-methyl-2-[3-(6-methylpiperidin-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid

C25H30F3NO2 — CID 25268342

IUPAC4-methyl-2-[3-(6-methylpiperidin-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(C2CCCC(C)N2)c1
InChIInChI=1S/C25H30F3NO2/c1-15(2)11-22(24(30)31)19-12-18(17-7-9-21(10-8-17)25(26,27)28)13-20(14-19)23-6-4-5-16(3)29-23/h7-10,12-16,22-23,29H,4-6,11H2,1-3H3,(H,30,31)
InChIKeyXASBVEKINMBFSU-UHFFFAOYSA-N
MW433.51 g/mol
LogP6.79
Rot. Bonds6

About 4-methyl-2-[3-(6-methylpiperidin-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid

4-methyl-2-[3-(6-methylpiperidin-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid (PubChem CID 25268342) has the molecular formula C25H30F3NO2 and a molecular weight of 433.51 g/mol. Its IUPAC name is 4-methyl-2-[3-(6-methylpiperidin-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[3-(6-methylpiperidin-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
PubChem CID25268342
Molecular FormulaC25H30F3NO2
Molecular Weight433.51 g/mol
Exact Mass433.22
IUPAC Name4-methyl-2-[3-(6-methylpiperidin-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(C2CCCC(C)N2)c1
InChIInChI=1S/C25H30F3NO2/c1-15(2)11-22(24(30)31)19-12-18(17-7-9-21(10-8-17)25(26,27)28)13-20(14-19)23-6-4-5-16(3)29-23/h7-10,12-16,22-23,29H,4-6,11H2,1-3H3,(H,30,31)
InChIKeyXASBVEKINMBFSU-UHFFFAOYSA-N
XLogP6.79
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.51
LogP ≤ 56.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-(6-methylpiperidin-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[3-(6-methylpiperidin-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid (CID 25268342) is 4-methyl-2-[3-(6-methylpiperidin-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[3-(6-methylpiperidin-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[3-(6-methylpiperidin-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid is CC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(C2CCCC(C)N2)c1.
What is the InChIKey of 4-methyl-2-[3-(6-methylpiperidin-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
The InChIKey is XASBVEKINMBFSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3NO2/c1-15(2)11-22(24(30)31)19-12-18(17-7-9-21(10-8-17)25(26,27)28)13-20(14-19)23-6-4-5-16(3)29-23/h7-10,12-16,22-23,29H,4-6,11H2,1-3H3,(H,30,31).
What are the key properties of 4-methyl-2-[3-(6-methylpiperidin-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid?
4-methyl-2-[3-(6-methylpiperidin-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid has a molecular weight of 433.51 g/mol, XLogP of 6.79, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-(6-methylpiperidin-2-yl)-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoic acid is sourced from PubChem (CID 25268342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).