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

C26H26F3NO3 — CID 10253588

IUPAC3-[4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid
SMILESCCCC[C@H](Oc1ccc(CCC(=O)O)cc1)c1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C26H26F3NO3/c1-2-3-7-24(33-21-15-8-18(9-16-21)10-17-25(31)32)23-6-4-5-22(30-23)19-11-13-20(14-12-19)26(27,28)29/h4-6,8-9,11-16,24H,2-3,7,10,17H2,1H3,(H,31,32)/t24-/m0/s1
InChIKeyZKLVAPWFNKOHNK-DEOSSOPVSA-N
MW457.49 g/mol
LogP7.09
Rot. Bonds10

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

3-[4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid (PubChem CID 10253588) has the molecular formula C26H26F3NO3 and a molecular weight of 457.49 g/mol. Its IUPAC name is 3-[4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid
PubChem CID10253588
Molecular FormulaC26H26F3NO3
Molecular Weight457.49 g/mol
Exact Mass457.19
IUPAC Name3-[4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid
SMILESCCCC[C@H](Oc1ccc(CCC(=O)O)cc1)c1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C26H26F3NO3/c1-2-3-7-24(33-21-15-8-18(9-16-21)10-17-25(31)32)23-6-4-5-22(30-23)19-11-13-20(14-12-19)26(27,28)29/h4-6,8-9,11-16,24H,2-3,7,10,17H2,1H3,(H,31,32)/t24-/m0/s1
InChIKeyZKLVAPWFNKOHNK-DEOSSOPVSA-N
XLogP7.09
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.49
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid (CID 10253588) is 3-[4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid is CCCC[C@H](Oc1ccc(CCC(=O)O)cc1)c1cccc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 3-[4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid?
The InChIKey is ZKLVAPWFNKOHNK-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H26F3NO3/c1-2-3-7-24(33-21-15-8-18(9-16-21)10-17-25(31)32)23-6-4-5-22(30-23)19-11-13-20(14-12-19)26(27,28)29/h4-6,8-9,11-16,24H,2-3,7,10,17H2,1H3,(H,31,32)/t24-/m0/s1.
What are the key properties of 3-[4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid?
3-[4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid has a molecular weight of 457.49 g/mol, XLogP of 7.09, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]propanoic acid is sourced from PubChem (CID 10253588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).