4-[4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]butanoic acid

C27H28F3NO3 — CID 11754517

IUPAC4-[4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]butanoic acid
SMILESCCCCC(Oc1ccc(CCCC(=O)O)cc1)c1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C27H28F3NO3/c1-2-3-9-25(34-22-17-11-19(12-18-22)6-4-10-26(32)33)24-8-5-7-23(31-24)20-13-15-21(16-14-20)27(28,29)30/h5,7-8,11-18,25H,2-4,6,9-10H2,1H3,(H,32,33)
InChIKeyMAHDJDGDWNLNSA-UHFFFAOYSA-N
MW471.52 g/mol
LogP7.49
Rot. Bonds11

About 4-[4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]butanoic acid

4-[4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]butanoic acid (PubChem CID 11754517) has the molecular formula C27H28F3NO3 and a molecular weight of 471.52 g/mol. Its IUPAC name is 4-[4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]butanoic acid
PubChem CID11754517
Molecular FormulaC27H28F3NO3
Molecular Weight471.52 g/mol
Exact Mass471.20
IUPAC Name4-[4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]butanoic acid
SMILESCCCCC(Oc1ccc(CCCC(=O)O)cc1)c1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C27H28F3NO3/c1-2-3-9-25(34-22-17-11-19(12-18-22)6-4-10-26(32)33)24-8-5-7-23(31-24)20-13-15-21(16-14-20)27(28,29)30/h5,7-8,11-18,25H,2-4,6,9-10H2,1H3,(H,32,33)
InChIKeyMAHDJDGDWNLNSA-UHFFFAOYSA-N
XLogP7.49
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.52
LogP ≤ 57.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]butanoic acid?
The IUPAC name of 4-[4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]butanoic acid (CID 11754517) is 4-[4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]butanoic acid.
What is the SMILES notation for 4-[4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]butanoic acid?
The canonical SMILES for 4-[4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]butanoic acid is CCCCC(Oc1ccc(CCCC(=O)O)cc1)c1cccc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 4-[4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]butanoic acid?
The InChIKey is MAHDJDGDWNLNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3NO3/c1-2-3-9-25(34-22-17-11-19(12-18-22)6-4-10-26(32)33)24-8-5-7-23(31-24)20-13-15-21(16-14-20)27(28,29)30/h5,7-8,11-18,25H,2-4,6,9-10H2,1H3,(H,32,33).
What are the key properties of 4-[4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]butanoic acid?
4-[4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]butanoic acid has a molecular weight of 471.52 g/mol, XLogP of 7.49, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]butanoic acid is sourced from PubChem (CID 11754517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).