2-[3-[4-[3-(oxetan-3-yl)benzimidazol-5-yl]oxy-2-(trifluoromethyl)phenoxy]phenyl]acetic acid

C25H19F3N2O5 — CID 135331132

IUPAC2-[3-[4-[3-(oxetan-3-yl)benzimidazol-5-yl]oxy-2-(trifluoromethyl)phenoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(Oc2ccc(Oc3ccc4ncn(C5COC5)c4c3)cc2C(F)(F)F)c1
InChIInChI=1S/C25H19F3N2O5/c26-25(27,28)20-10-18(5-7-23(20)35-17-3-1-2-15(8-17)9-24(31)32)34-19-4-6-21-22(11-19)30(14-29-21)16-12-33-13-16/h1-8,10-11,14,16H,9,12-13H2,(H,31,32)
InChIKeyJYVHRDPVMBGOPL-UHFFFAOYSA-N
MW484.43 g/mol
LogP5.84
Rot. Bonds7

About 2-[3-[4-[3-(oxetan-3-yl)benzimidazol-5-yl]oxy-2-(trifluoromethyl)phenoxy]phenyl]acetic acid

2-[3-[4-[3-(oxetan-3-yl)benzimidazol-5-yl]oxy-2-(trifluoromethyl)phenoxy]phenyl]acetic acid (PubChem CID 135331132) has the molecular formula C25H19F3N2O5 and a molecular weight of 484.43 g/mol. Its IUPAC name is 2-[3-[4-[3-(oxetan-3-yl)benzimidazol-5-yl]oxy-2-(trifluoromethyl)phenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[4-[3-(oxetan-3-yl)benzimidazol-5-yl]oxy-2-(trifluoromethyl)phenoxy]phenyl]acetic acid
PubChem CID135331132
Molecular FormulaC25H19F3N2O5
Molecular Weight484.43 g/mol
Exact Mass484.12
IUPAC Name2-[3-[4-[3-(oxetan-3-yl)benzimidazol-5-yl]oxy-2-(trifluoromethyl)phenoxy]phenyl]acetic acid
SMILESO=C(O)Cc1cccc(Oc2ccc(Oc3ccc4ncn(C5COC5)c4c3)cc2C(F)(F)F)c1
InChIInChI=1S/C25H19F3N2O5/c26-25(27,28)20-10-18(5-7-23(20)35-17-3-1-2-15(8-17)9-24(31)32)34-19-4-6-21-22(11-19)30(14-29-21)16-12-33-13-16/h1-8,10-11,14,16H,9,12-13H2,(H,31,32)
InChIKeyJYVHRDPVMBGOPL-UHFFFAOYSA-N
XLogP5.84
TPSA82.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.43
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[4-[3-(oxetan-3-yl)imidazo[1,5-a]pyridin-6-yl]oxy-2-(trifluoromethyl)phenoxy]phenyl]acetic acid
CID 135331481
2-[3-[4-imidazo[1,5-a]pyridin-5-yloxy-2-(trifluoromethyl)phenoxy]phenyl]acetic acid
CID 135331151
2-[3-[4-([1,2,4]triazolo[4,3-a]pyridin-7-yloxy)-2-(trifluoromethyl)phenoxy]phenyl]acetic acid
CID 142429162
2-[3-[4-(1-methylisoquinolin-8-yl)oxy-2-(trifluoromethyl)phenoxy]phenyl]acetic acid
CID 135331037
2-[3-phenoxy-4-(trifluoromethyl)phenyl]acetic acid
CID 163778981
2-(1-cyclopropylbenzimidazol-5-yl)acetic acid
CID 82492988
2-[3-(4-fluorophenoxy)phenyl]acetic acid
CID 138754182
methyl 2-[3-[4-hydroxy-2-(trifluoromethyl)phenoxy]phenyl]acetate
CID 135331023
2-[3-(2,2,2-trifluoroethoxymethoxy)phenyl]acetic acid
CID 106704428
2-(3-fluorooxyphenyl)acetic acid
CID 69494655
2-[3-(5-fluoropyrimidin-2-yl)oxyphenyl]acetic acid
CID 104606526
2-[3-(3,3,3-trifluoro-2-hydroxypropoxy)phenyl]acetic acid
CID 63899374

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[3-(oxetan-3-yl)benzimidazol-5-yl]oxy-2-(trifluoromethyl)phenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3-[4-[3-(oxetan-3-yl)benzimidazol-5-yl]oxy-2-(trifluoromethyl)phenoxy]phenyl]acetic acid (CID 135331132) is 2-[3-[4-[3-(oxetan-3-yl)benzimidazol-5-yl]oxy-2-(trifluoromethyl)phenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3-[4-[3-(oxetan-3-yl)benzimidazol-5-yl]oxy-2-(trifluoromethyl)phenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3-[4-[3-(oxetan-3-yl)benzimidazol-5-yl]oxy-2-(trifluoromethyl)phenoxy]phenyl]acetic acid is O=C(O)Cc1cccc(Oc2ccc(Oc3ccc4ncn(C5COC5)c4c3)cc2C(F)(F)F)c1.
What is the InChIKey of 2-[3-[4-[3-(oxetan-3-yl)benzimidazol-5-yl]oxy-2-(trifluoromethyl)phenoxy]phenyl]acetic acid?
The InChIKey is JYVHRDPVMBGOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N2O5/c26-25(27,28)20-10-18(5-7-23(20)35-17-3-1-2-15(8-17)9-24(31)32)34-19-4-6-21-22(11-19)30(14-29-21)16-12-33-13-16/h1-8,10-11,14,16H,9,12-13H2,(H,31,32).
What are the key properties of 2-[3-[4-[3-(oxetan-3-yl)benzimidazol-5-yl]oxy-2-(trifluoromethyl)phenoxy]phenyl]acetic acid?
2-[3-[4-[3-(oxetan-3-yl)benzimidazol-5-yl]oxy-2-(trifluoromethyl)phenoxy]phenyl]acetic acid has a molecular weight of 484.43 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[3-(oxetan-3-yl)benzimidazol-5-yl]oxy-2-(trifluoromethyl)phenoxy]phenyl]acetic acid is sourced from PubChem (CID 135331132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).