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

C27H29F3N2O5 — CID 19422637

IUPAC2-[4-[(2-butyl-4-cyclopropyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCCCC1=NC(C)(C2CC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28N2O3.C2HF3O2/c1-3-4-9-22-26-25(2,19-14-15-19)24(30)27(22)16-17-10-12-18(13-11-17)20-7-5-6-8-21(20)23(28)29;3-2(4,5)1(6)7/h5-8,10-13,19H,3-4,9,14-16H2,1-2H3,(H,28,29);(H,6,7)
InChIKeyUBIBGMSWFCKYLM-UHFFFAOYSA-N
MW518.53 g/mol
LogP5.78
Rot. Bonds8

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

2-[4-[(2-butyl-4-cyclopropyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 19422637) has the molecular formula C27H29F3N2O5 and a molecular weight of 518.53 g/mol. Its IUPAC name is 2-[4-[(2-butyl-4-cyclopropyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[(2-butyl-4-cyclopropyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID19422637
Molecular FormulaC27H29F3N2O5
Molecular Weight518.53 g/mol
Exact Mass518.20
IUPAC Name2-[4-[(2-butyl-4-cyclopropyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCCCC1=NC(C)(C2CC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H28N2O3.C2HF3O2/c1-3-4-9-22-26-25(2,19-14-15-19)24(30)27(22)16-17-10-12-18(13-11-17)20-7-5-6-8-21(20)23(28)29;3-2(4,5)1(6)7/h5-8,10-13,19H,3-4,9,14-16H2,1-2H3,(H,28,29);(H,6,7)
InChIKeyUBIBGMSWFCKYLM-UHFFFAOYSA-N
XLogP5.78
TPSA107.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.53
LogP ≤ 55.78
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-cyclopropyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[(2-butyl-4-cyclopropyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid (CID 19422637) is 2-[4-[(2-butyl-4-cyclopropyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[4-[(2-butyl-4-cyclopropyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[(2-butyl-4-cyclopropyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid is CCCCC1=NC(C)(C2CC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[(2-butyl-4-cyclopropyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is UBIBGMSWFCKYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O3.C2HF3O2/c1-3-4-9-22-26-25(2,19-14-15-19)24(30)27(22)16-17-10-12-18(13-11-17)20-7-5-6-8-21(20)23(28)29;3-2(4,5)1(6)7/h5-8,10-13,19H,3-4,9,14-16H2,1-2H3,(H,28,29);(H,6,7).
What are the key properties of 2-[4-[(2-butyl-4-cyclopropyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
2-[4-[(2-butyl-4-cyclopropyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 518.53 g/mol, XLogP of 5.78, 8 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-cyclopropyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 19422637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).