2-[4-[4-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid

C28H33F6NO2 — CID 57393667

IUPAC2-[4-[4-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
SMILESCC(C)CCC(c1ccc(C(C)C(=O)O)cc1-c1ccc(C(F)(F)F)cc1)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C28H33F6NO2/c1-17(2)4-11-25(35-14-12-22(13-15-35)28(32,33)34)23-10-7-20(18(3)26(36)37)16-24(23)19-5-8-21(9-6-19)27(29,30)31/h5-10,16-18,22,25H,4,11-15H2,1-3H3,(H,36,37)
InChIKeyYEAFTZOGPMVVIQ-UHFFFAOYSA-N
MW529.57 g/mol
LogP8.31
Rot. Bonds8

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

2-[4-[4-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid (PubChem CID 57393667) has the molecular formula C28H33F6NO2 and a molecular weight of 529.57 g/mol. Its IUPAC name is 2-[4-[4-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[4-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
PubChem CID57393667
Molecular FormulaC28H33F6NO2
Molecular Weight529.57 g/mol
Exact Mass529.24
IUPAC Name2-[4-[4-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
SMILESCC(C)CCC(c1ccc(C(C)C(=O)O)cc1-c1ccc(C(F)(F)F)cc1)N1CCC(C(F)(F)F)CC1
InChIInChI=1S/C28H33F6NO2/c1-17(2)4-11-25(35-14-12-22(13-15-35)28(32,33)34)23-10-7-20(18(3)26(36)37)16-24(23)19-5-8-21(9-6-19)27(29,30)31/h5-10,16-18,22,25H,4,11-15H2,1-3H3,(H,36,37)
InChIKeyYEAFTZOGPMVVIQ-UHFFFAOYSA-N
XLogP8.31
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.57
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[4-[4-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[4-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid (CID 57393667) is 2-[4-[4-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[4-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[4-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid is CC(C)CCC(c1ccc(C(C)C(=O)O)cc1-c1ccc(C(F)(F)F)cc1)N1CCC(C(F)(F)F)CC1.
What is the InChIKey of 2-[4-[4-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The InChIKey is YEAFTZOGPMVVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F6NO2/c1-17(2)4-11-25(35-14-12-22(13-15-35)28(32,33)34)23-10-7-20(18(3)26(36)37)16-24(23)19-5-8-21(9-6-19)27(29,30)31/h5-10,16-18,22,25H,4,11-15H2,1-3H3,(H,36,37).
What are the key properties of 2-[4-[4-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid?
2-[4-[4-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid has a molecular weight of 529.57 g/mol, XLogP of 8.31, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-methyl-1-[4-(trifluoromethyl)piperidin-1-yl]pentyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 57393667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).