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

C26H26F3NO4 — CID 10005066

IUPAC2-[3-methoxy-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]acetic acid
SMILESCCCC[C@H](Oc1ccc(CC(=O)O)cc1OC)c1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C26H26F3NO4/c1-3-4-8-22(34-23-14-9-17(16-25(31)32)15-24(23)33-2)21-7-5-6-20(30-21)18-10-12-19(13-11-18)26(27,28)29/h5-7,9-15,22H,3-4,8,16H2,1-2H3,(H,31,32)/t22-/m0/s1
InChIKeyBURNKDPLDBHFMJ-QFIPXVFZSA-N
MW473.49 g/mol
LogP6.71
Rot. Bonds10

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

2-[3-methoxy-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]acetic acid (PubChem CID 10005066) has the molecular formula C26H26F3NO4 and a molecular weight of 473.49 g/mol. Its IUPAC name is 2-[3-methoxy-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-methoxy-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]acetic acid
PubChem CID10005066
Molecular FormulaC26H26F3NO4
Molecular Weight473.49 g/mol
Exact Mass473.18
IUPAC Name2-[3-methoxy-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]acetic acid
SMILESCCCC[C@H](Oc1ccc(CC(=O)O)cc1OC)c1cccc(-c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C26H26F3NO4/c1-3-4-8-22(34-23-14-9-17(16-25(31)32)15-24(23)33-2)21-7-5-6-20(30-21)18-10-12-19(13-11-18)26(27,28)29/h5-7,9-15,22H,3-4,8,16H2,1-2H3,(H,31,32)/t22-/m0/s1
InChIKeyBURNKDPLDBHFMJ-QFIPXVFZSA-N
XLogP6.71
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.49
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methoxy-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-methoxy-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]acetic acid (CID 10005066) is 2-[3-methoxy-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-methoxy-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-methoxy-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]acetic acid is CCCC[C@H](Oc1ccc(CC(=O)O)cc1OC)c1cccc(-c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of 2-[3-methoxy-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]acetic acid?
The InChIKey is BURNKDPLDBHFMJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H26F3NO4/c1-3-4-8-22(34-23-14-9-17(16-25(31)32)15-24(23)33-2)21-7-5-6-20(30-21)18-10-12-19(13-11-18)26(27,28)29/h5-7,9-15,22H,3-4,8,16H2,1-2H3,(H,31,32)/t22-/m0/s1.
What are the key properties of 2-[3-methoxy-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]acetic acid?
2-[3-methoxy-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]acetic acid has a molecular weight of 473.49 g/mol, XLogP of 6.71, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methoxy-4-[(1S)-1-[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]pentoxy]phenyl]acetic acid is sourced from PubChem (CID 10005066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).