3-[2-methyl-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid

C27H28F3NO3 — CID 69211889

About 3-[2-methyl-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid

3-[2-methyl-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid (PubChem CID 69211889) has the molecular formula C27H28F3NO3 and a molecular weight of 471.52 g/mol. Its IUPAC name is 3-[2-methyl-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-methyl-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid
• PubChem CID: 69211889
• Molecular Formula: C27H28F3NO3
• Molecular Weight: 471.52 g/mol
• Exact Mass: 471.20
• IUPAC Name: 3-[2-methyl-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid
• SMILES: CCCC[C@@H](Oc1ccc(CCC(=O)O)c(C)c1)c1cccc(-c2ccc(C(F)(F)F)cc2)n1
• InChI: InChI=1S/C27H28F3NO3/c1-3-4-8-25(34-22-15-11-19(18(2)17-22)12-16-26(32)33)24-7-5-6-23(31-24)20-9-13-21(14-10-20)27(28,29)30/h5-7,9-11,13-15,17,25H,3-4,8,12,16H2,1-2H3,(H,32,33)/t25-/m1/s1
• InChIKey: LHMYLAMNSGVHLV-RUZDIDTESA-N
• XLogP: 7.40
• TPSA: 59.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.52
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid?

The IUPAC name of 3-[2-methyl-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid (CID 69211889) is 3-[2-methyl-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid.

What is the SMILES notation for 3-[2-methyl-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid?

The canonical SMILES for 3-[2-methyl-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid is CCCC[C@@H](Oc1ccc(CCC(=O)O)c(C)c1)c1cccc(-c2ccc(C(F)(F)F)cc2)n1.

What is the InChIKey of 3-[2-methyl-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid?

The InChIKey is LHMYLAMNSGVHLV-RUZDIDTESA-N. The full InChI is InChI=1S/C27H28F3NO3/c1-3-4-8-25(34-22-15-11-19(18(2)17-22)12-16-26(32)33)24-7-5-6-23(31-24)20-9-13-21(14-10-20)27(28,29)30/h5-7,9-11,13-15,17,25H,3-4,8,12,16H2,1-2H3,(H,32,33)/t25-/m1/s1.

What are the key properties of 3-[2-methyl-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid?

3-[2-methyl-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid has a molecular weight of 471.52 g/mol, XLogP of 7.40, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-methyl-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid is sourced from PubChem (CID 69211889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).