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

C27H28F3NO3 — CID 69211889

IUPAC3-[2-methyl-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid
SMILESCCCC[C@@H](Oc1ccc(CCC(=O)O)c(C)c1)c1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=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
InChIKeyLHMYLAMNSGVHLV-RUZDIDTESA-N
MW471.52 g/mol
LogP7.40
Rot. Bonds10

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 Name3-[2-methyl-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid
PubChem CID69211889
Molecular FormulaC27H28F3NO3
Molecular Weight471.52 g/mol
Exact Mass471.20
IUPAC Name3-[2-methyl-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid
SMILESCCCC[C@@H](Oc1ccc(CCC(=O)O)c(C)c1)c1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=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
InChIKeyLHMYLAMNSGVHLV-RUZDIDTESA-N
XLogP7.40
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.52
LogP ≤ 57.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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).