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

C25H27F6NO2 — CID 25267982

IUPAC4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)piperidin-1-yl]phenyl]pentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(N2CCC(C(F)(F)F)CC2)c1
InChIInChI=1S/C25H27F6NO2/c1-15(2)11-22(23(33)34)18-12-17(16-3-5-19(6-4-16)24(26,27)28)13-21(14-18)32-9-7-20(8-10-32)25(29,30)31/h3-6,12-15,20,22H,7-11H2,1-2H3,(H,33,34)
InChIKeyMJUSJIQNRAEFTH-UHFFFAOYSA-N
MW487.48 g/mol
LogP7.37
Rot. Bonds6

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

4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)piperidin-1-yl]phenyl]pentanoic acid (PubChem CID 25267982) has the molecular formula C25H27F6NO2 and a molecular weight of 487.48 g/mol. Its IUPAC name is 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)piperidin-1-yl]phenyl]pentanoic acid.

Molecular Properties

Compound Name4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)piperidin-1-yl]phenyl]pentanoic acid
PubChem CID25267982
Molecular FormulaC25H27F6NO2
Molecular Weight487.48 g/mol
Exact Mass487.19
IUPAC Name4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)piperidin-1-yl]phenyl]pentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(N2CCC(C(F)(F)F)CC2)c1
InChIInChI=1S/C25H27F6NO2/c1-15(2)11-22(23(33)34)18-12-17(16-3-5-19(6-4-16)24(26,27)28)13-21(14-18)32-9-7-20(8-10-32)25(29,30)31/h3-6,12-15,20,22H,7-11H2,1-2H3,(H,33,34)
InChIKeyMJUSJIQNRAEFTH-UHFFFAOYSA-N
XLogP7.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.48
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)piperidin-1-yl]phenyl]pentanoic acid?
The IUPAC name of 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)piperidin-1-yl]phenyl]pentanoic acid (CID 25267982) is 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)piperidin-1-yl]phenyl]pentanoic acid.
What is the SMILES notation for 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)piperidin-1-yl]phenyl]pentanoic acid?
The canonical SMILES for 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)piperidin-1-yl]phenyl]pentanoic acid is CC(C)CC(C(=O)O)c1cc(-c2ccc(C(F)(F)F)cc2)cc(N2CCC(C(F)(F)F)CC2)c1.
What is the InChIKey of 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)piperidin-1-yl]phenyl]pentanoic acid?
The InChIKey is MJUSJIQNRAEFTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F6NO2/c1-15(2)11-22(23(33)34)18-12-17(16-3-5-19(6-4-16)24(26,27)28)13-21(14-18)32-9-7-20(8-10-32)25(29,30)31/h3-6,12-15,20,22H,7-11H2,1-2H3,(H,33,34).
What are the key properties of 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)piperidin-1-yl]phenyl]pentanoic acid?
4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)piperidin-1-yl]phenyl]pentanoic acid has a molecular weight of 487.48 g/mol, XLogP of 7.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-[4-(trifluoromethyl)phenyl]-5-[4-(trifluoromethyl)piperidin-1-yl]phenyl]pentanoic acid is sourced from PubChem (CID 25267982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).