6-[2-[[5-methyl-2-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-4,5-dihydroimidazol-1-yl]methyl]phenoxy]hexanoic acid

C26H27F3N2O3 — CID 126583782

IUPAC6-[2-[[5-methyl-2-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-4,5-dihydroimidazol-1-yl]methyl]phenoxy]hexanoic acid
SMILESCC1CN=C(c2ccc(C#CC(F)(F)F)cc2)N1Cc1ccccc1OCCCCCC(=O)O
InChIInChI=1S/C26H27F3N2O3/c1-19-17-30-25(21-12-10-20(11-13-21)14-15-26(27,28)29)31(19)18-22-7-4-5-8-23(22)34-16-6-2-3-9-24(32)33/h4-5,7-8,10-13,19H,2-3,6,9,16-18H2,1H3,(H,32,33)
InChIKeyZVBVTBMORCBZIR-UHFFFAOYSA-N
MW472.51 g/mol
LogP5.28
Rot. Bonds10

About 6-[2-[[5-methyl-2-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-4,5-dihydroimidazol-1-yl]methyl]phenoxy]hexanoic acid

6-[2-[[5-methyl-2-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-4,5-dihydroimidazol-1-yl]methyl]phenoxy]hexanoic acid (PubChem CID 126583782) has the molecular formula C26H27F3N2O3 and a molecular weight of 472.51 g/mol. Its IUPAC name is 6-[2-[[5-methyl-2-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-4,5-dihydroimidazol-1-yl]methyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-[[5-methyl-2-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-4,5-dihydroimidazol-1-yl]methyl]phenoxy]hexanoic acid
PubChem CID126583782
Molecular FormulaC26H27F3N2O3
Molecular Weight472.51 g/mol
Exact Mass472.20
IUPAC Name6-[2-[[5-methyl-2-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-4,5-dihydroimidazol-1-yl]methyl]phenoxy]hexanoic acid
SMILESCC1CN=C(c2ccc(C#CC(F)(F)F)cc2)N1Cc1ccccc1OCCCCCC(=O)O
InChIInChI=1S/C26H27F3N2O3/c1-19-17-30-25(21-12-10-20(11-13-21)14-15-26(27,28)29)31(19)18-22-7-4-5-8-23(22)34-16-6-2-3-9-24(32)33/h4-5,7-8,10-13,19H,2-3,6,9,16-18H2,1H3,(H,32,33)
InChIKeyZVBVTBMORCBZIR-UHFFFAOYSA-N
XLogP5.28
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.51
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-6-[2-[[2-[4-(furan-2-yl)phenyl]-5-methyl-4,5-dihydroimidazol-1-yl]methyl]phenoxy]-4-methylhex-4-enoic acid
CID 126583763
6-[2-[deuterio-[[4-(1-methoxycyclopropyl)benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[[4-[2-(1-methylazetidin-3-yl)ethynyl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid;6-[2-[deuterio-[propan-2-yl-[4-(3,3,3-trifluoroprop-1-ynyl)benzoyl]amino]methyl]phenoxy]hexanoic acid
CID 157071922
5-(2-ethylphenoxy)pentanoic acid
CID 43351498
6-[2-[dideuterio-[[4-[2-(oxetan-3-yl)ethynyl]benzoyl]-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 121270611
6-[2-[[4-(2-cyclopropylethynyl)-N-propan-2-ylanilino]-deuteriomethyl]phenoxy]hexanoic acid
CID 121270482
6-[2-[[[4-[2-(oxetan-3-yl)ethynyl]benzoyl]amino]methyl]phenoxy]hexanoic acid
CID 123930894
6-[2-[dideuterio-[(4-phenylbenzoyl)-propan-2-ylamino]methyl]phenoxy]hexanoic acid
CID 121270928
9-[2-(3-carboxypropoxy)phenoxy]nonanoic acid
CID 18795798
6-[2-[[cyclopropyl-[4-(2-methoxyphenyl)benzoyl]amino]-dideuteriomethyl]phenoxy]hexanoic acid
CID 121270658
6-[2-[[butan-2-yl-(4-phenylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid
CID 121270511
6-[2-[dideuterio-[5-methyl-2-(2-methyl-1-benzofuran-5-yl)imidazol-1-yl]methyl]phenoxy]hexanoic acid
CID 121270316
6-[2-[[cyclopentyl-(4-pyridin-4-ylbenzoyl)amino]-dideuteriomethyl]phenoxy]hexanoic acid
CID 121270682

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[5-methyl-2-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-4,5-dihydroimidazol-1-yl]methyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[2-[[5-methyl-2-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-4,5-dihydroimidazol-1-yl]methyl]phenoxy]hexanoic acid (CID 126583782) is 6-[2-[[5-methyl-2-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-4,5-dihydroimidazol-1-yl]methyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[[5-methyl-2-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-4,5-dihydroimidazol-1-yl]methyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[[5-methyl-2-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-4,5-dihydroimidazol-1-yl]methyl]phenoxy]hexanoic acid is CC1CN=C(c2ccc(C#CC(F)(F)F)cc2)N1Cc1ccccc1OCCCCCC(=O)O.
What is the InChIKey of 6-[2-[[5-methyl-2-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-4,5-dihydroimidazol-1-yl]methyl]phenoxy]hexanoic acid?
The InChIKey is ZVBVTBMORCBZIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N2O3/c1-19-17-30-25(21-12-10-20(11-13-21)14-15-26(27,28)29)31(19)18-22-7-4-5-8-23(22)34-16-6-2-3-9-24(32)33/h4-5,7-8,10-13,19H,2-3,6,9,16-18H2,1H3,(H,32,33).
What are the key properties of 6-[2-[[5-methyl-2-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-4,5-dihydroimidazol-1-yl]methyl]phenoxy]hexanoic acid?
6-[2-[[5-methyl-2-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-4,5-dihydroimidazol-1-yl]methyl]phenoxy]hexanoic acid has a molecular weight of 472.51 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[5-methyl-2-[4-(3,3,3-trifluoroprop-1-ynyl)phenyl]-4,5-dihydroimidazol-1-yl]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 126583782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).