3-[3,5-dimethoxy-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid

C28H30F3NO5 — CID 69207958

IUPAC3-[3,5-dimethoxy-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid
SMILESCCCC[C@@H](Oc1c(OC)cc(CCC(=O)O)cc1OC)c1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C28H30F3NO5/c1-4-5-9-23(37-27-24(35-2)16-18(10-15-26(33)34)17-25(27)36-3)22-8-6-7-21(32-22)19-11-13-20(14-12-19)28(29,30)31/h6-8,11-14,16-17,23H,4-5,9-10,15H2,1-3H3,(H,33,34)/t23-/m1/s1
InChIKeyFICDKRHXRHEKKD-HSZRJFAPSA-N
MW517.54 g/mol
LogP7.11
Rot. Bonds12

About 3-[3,5-dimethoxy-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid

3-[3,5-dimethoxy-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid (PubChem CID 69207958) has the molecular formula C28H30F3NO5 and a molecular weight of 517.54 g/mol. Its IUPAC name is 3-[3,5-dimethoxy-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dimethoxy-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid
PubChem CID69207958
Molecular FormulaC28H30F3NO5
Molecular Weight517.54 g/mol
Exact Mass517.21
IUPAC Name3-[3,5-dimethoxy-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid
SMILESCCCC[C@@H](Oc1c(OC)cc(CCC(=O)O)cc1OC)c1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C28H30F3NO5/c1-4-5-9-23(37-27-24(35-2)16-18(10-15-26(33)34)17-25(27)36-3)22-8-6-7-21(32-22)19-11-13-20(14-12-19)28(29,30)31/h6-8,11-14,16-17,23H,4-5,9-10,15H2,1-3H3,(H,33,34)/t23-/m1/s1
InChIKeyFICDKRHXRHEKKD-HSZRJFAPSA-N
XLogP7.11
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.54
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethoxy-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid?
The IUPAC name of 3-[3,5-dimethoxy-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid (CID 69207958) is 3-[3,5-dimethoxy-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-dimethoxy-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-dimethoxy-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid is CCCC[C@@H](Oc1c(OC)cc(CCC(=O)O)cc1OC)c1cccc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 3-[3,5-dimethoxy-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid?
The InChIKey is FICDKRHXRHEKKD-HSZRJFAPSA-N. The full InChI is InChI=1S/C28H30F3NO5/c1-4-5-9-23(37-27-24(35-2)16-18(10-15-26(33)34)17-25(27)36-3)22-8-6-7-21(32-22)19-11-13-20(14-12-19)28(29,30)31/h6-8,11-14,16-17,23H,4-5,9-10,15H2,1-3H3,(H,33,34)/t23-/m1/s1.
What are the key properties of 3-[3,5-dimethoxy-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid?
3-[3,5-dimethoxy-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid has a molecular weight of 517.54 g/mol, XLogP of 7.11, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethoxy-4-[(1R)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid is sourced from PubChem (CID 69207958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).