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

C25H24F3NO3 — CID 10321177

IUPAC2-[4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]acetic acid
SMILESCCCC[C@H](Oc1ccc(CC(=O)O)cc1)c1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C25H24F3NO3/c1-2-3-7-23(32-20-14-8-17(9-15-20)16-24(30)31)22-6-4-5-21(29-22)18-10-12-19(13-11-18)25(26,27)28/h4-6,8-15,23H,2-3,7,16H2,1H3,(H,30,31)/t23-/m0/s1
InChIKeyQVKJBLWKZHYVHR-QHCPKHFHSA-N
MW443.47 g/mol
LogP6.70
Rot. Bonds9

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

2-[4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]acetic acid (PubChem CID 10321177) has the molecular formula C25H24F3NO3 and a molecular weight of 443.47 g/mol. Its IUPAC name is 2-[4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]acetic acid
PubChem CID10321177
Molecular FormulaC25H24F3NO3
Molecular Weight443.47 g/mol
Exact Mass443.17
IUPAC Name2-[4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]acetic acid
SMILESCCCC[C@H](Oc1ccc(CC(=O)O)cc1)c1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C25H24F3NO3/c1-2-3-7-23(32-20-14-8-17(9-15-20)16-24(30)31)22-6-4-5-21(29-22)18-10-12-19(13-11-18)25(26,27)28/h4-6,8-15,23H,2-3,7,16H2,1H3,(H,30,31)/t23-/m0/s1
InChIKeyQVKJBLWKZHYVHR-QHCPKHFHSA-N
XLogP6.70
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.47
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]acetic acid?
The IUPAC name of 2-[4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]acetic acid (CID 10321177) is 2-[4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]acetic acid is CCCC[C@H](Oc1ccc(CC(=O)O)cc1)c1cccc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 2-[4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]acetic acid?
The InChIKey is QVKJBLWKZHYVHR-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H24F3NO3/c1-2-3-7-23(32-20-14-8-17(9-15-20)16-24(30)31)22-6-4-5-21(29-22)18-10-12-19(13-11-18)25(26,27)28/h4-6,8-15,23H,2-3,7,16H2,1H3,(H,30,31)/t23-/m0/s1.
What are the key properties of 2-[4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]acetic acid?
2-[4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]acetic acid has a molecular weight of 443.47 g/mol, XLogP of 6.70, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]acetic acid is sourced from PubChem (CID 10321177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).