2-[4-[(2-butyl-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid

C25H27F3N2O5 — CID 19422639

IUPAC2-[4-[(2-butyl-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCCCC1=NC(C)(C)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26N2O3.C2HF3O2/c1-4-5-10-20-24-23(2,3)22(28)25(20)15-16-11-13-17(14-12-16)18-8-6-7-9-19(18)21(26)27;3-2(4,5)1(6)7/h6-9,11-14H,4-5,10,15H2,1-3H3,(H,26,27);(H,6,7)
InChIKeyYWTXFOKUZVVIPY-UHFFFAOYSA-N
MW492.49 g/mol
LogP5.39
Rot. Bonds7

About 2-[4-[(2-butyl-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid

2-[4-[(2-butyl-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 19422639) has the molecular formula C25H27F3N2O5 and a molecular weight of 492.49 g/mol. Its IUPAC name is 2-[4-[(2-butyl-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[(2-butyl-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID19422639
Molecular FormulaC25H27F3N2O5
Molecular Weight492.49 g/mol
Exact Mass492.19
IUPAC Name2-[4-[(2-butyl-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCCCC1=NC(C)(C)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H26N2O3.C2HF3O2/c1-4-5-10-20-24-23(2,3)22(28)25(20)15-16-11-13-17(14-12-16)18-8-6-7-9-19(18)21(26)27;3-2(4,5)1(6)7/h6-9,11-14H,4-5,10,15H2,1-3H3,(H,26,27);(H,6,7)
InChIKeyYWTXFOKUZVVIPY-UHFFFAOYSA-N
XLogP5.39
TPSA107.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.49
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-butyl-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[(2-butyl-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid (CID 19422639) is 2-[4-[(2-butyl-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[(2-butyl-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[(2-butyl-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid is CCCCC1=NC(C)(C)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[(2-butyl-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is YWTXFOKUZVVIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3.C2HF3O2/c1-4-5-10-20-24-23(2,3)22(28)25(20)15-16-11-13-17(14-12-16)18-8-6-7-9-19(18)21(26)27;3-2(4,5)1(6)7/h6-9,11-14H,4-5,10,15H2,1-3H3,(H,26,27);(H,6,7).
What are the key properties of 2-[4-[(2-butyl-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
2-[4-[(2-butyl-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 492.49 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-butyl-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 19422639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).