2-[4-[(5-fluoro-2-pyridinyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid

C28H28F4N2O2 — CID 71454634

IUPAC2-[4-[(5-fluoro-2-pyridinyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
SMILESCC1CCN(C(c2ccc(F)cn2)c2ccc(C(C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C28H28F4N2O2/c1-17-11-13-34(14-12-17)26(25-10-8-22(29)16-33-25)23-9-5-20(18(2)27(35)36)15-24(23)19-3-6-21(7-4-19)28(30,31)32/h3-10,15-18,26H,11-14H2,1-2H3,(H,35,36)
InChIKeyUQWKHTPMYQJVST-UHFFFAOYSA-N
MW500.54 g/mol
LogP6.92
Rot. Bonds6

About 2-[4-[(5-fluoro-2-pyridinyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid

2-[4-[(5-fluoro-2-pyridinyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid (PubChem CID 71454634) has the molecular formula C28H28F4N2O2 and a molecular weight of 500.54 g/mol. Its IUPAC name is 2-[4-[(5-fluoro-2-pyridinyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(5-fluoro-2-pyridinyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
PubChem CID71454634
Molecular FormulaC28H28F4N2O2
Molecular Weight500.54 g/mol
Exact Mass500.21
IUPAC Name2-[4-[(5-fluoro-2-pyridinyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid
SMILESCC1CCN(C(c2ccc(F)cn2)c2ccc(C(C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1
InChIInChI=1S/C28H28F4N2O2/c1-17-11-13-34(14-12-17)26(25-10-8-22(29)16-33-25)23-9-5-20(18(2)27(35)36)15-24(23)19-3-6-21(7-4-19)28(30,31)32/h3-10,15-18,26H,11-14H2,1-2H3,(H,35,36)
InChIKeyUQWKHTPMYQJVST-UHFFFAOYSA-N
XLogP6.92
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.54
LogP ≤ 56.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[4-[(5-fluoro-2-pyridinyl)-(4-methylpiperidin-1-yl)methyl]-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

Related Compounds

Lcq908
CID 53387035
(+/-)-threo-N-(2-Methylpyridine)methylphenidate
CID 52943483
sodium 2-[(2S,4R)-1-[(1R)-4-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 46216678
2-((2S,4R)-1-((R)-4-Methyl-1-(6-(trifluoromethyl)pyridin-3-yl)pentyl)-2-(4-(trifluoromethyl)phenyl)piperidin-4-yl)acetic acid
CID 46216679
3-[4-[(3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]benzoic acid
CID 136166841
2-[4-[(3E)-3-hydroxyimino-1-(2-methylphenyl)-3-(2-methyl-4-pyridinyl)propyl]phenyl]acetic acid
CID 136166866
2-[4-[5-[[2-[3,5-Bis(trifluoromethyl)phenyl]-3-hydroxy-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)pyridin-2-yl]cyclohexyl]acetic acid
CID 118509743
sodium 2-[(2S,4R)-1-[(1R)-2-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]propyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 46231469
sodium 2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]pentyl]piperidin-4-yl]acetate
CID 46231522
sodium 2-[(2S,4R)-1-[(1R)-3-methyl-1-[6-(trifluoromethyl)-3-pyridinyl]butyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 46231524
sodium 2-[(2S,4R)-2-[4-(trifluoromethyl)phenyl]-1-[(1R)-1-[6-(trifluoromethyl)-3-pyridinyl]heptyl]piperidin-4-yl]acetate
CID 46231577
sodium 2-[(2S,4R)-1-[(1R)-4-methyl-1-[5-(trifluoromethyl)-2-pyridinyl]pentyl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetate
CID 46231688

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-fluoro-2-pyridinyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[(5-fluoro-2-pyridinyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid (CID 71454634) is 2-[4-[(5-fluoro-2-pyridinyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[(5-fluoro-2-pyridinyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[(5-fluoro-2-pyridinyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid is CC1CCN(C(c2ccc(F)cn2)c2ccc(C(C)C(=O)O)cc2-c2ccc(C(F)(F)F)cc2)CC1.
What is the InChIKey of 2-[4-[(5-fluoro-2-pyridinyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid?
The InChIKey is UQWKHTPMYQJVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F4N2O2/c1-17-11-13-34(14-12-17)26(25-10-8-22(29)16-33-25)23-9-5-20(18(2)27(35)36)15-24(23)19-3-6-21(7-4-19)28(30,31)32/h3-10,15-18,26H,11-14H2,1-2H3,(H,35,36).
What are the key properties of 2-[4-[(5-fluoro-2-pyridinyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid?
2-[4-[(5-fluoro-2-pyridinyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid has a molecular weight of 500.54 g/mol, XLogP of 6.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-fluoro-2-pyridinyl)-(4-methylpiperidin-1-yl)methyl]-3-[4-(trifluoromethyl)phenyl]phenyl]propanoic acid is sourced from PubChem (CID 71454634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).