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

C29H33F3N2O5 — CID 19422632

IUPAC2-[4-[(2-butyl-4-cyclopentyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCCCC1=NC(C)(C2CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H32N2O3.C2HF3O2/c1-3-4-13-24-28-27(2,21-9-5-6-10-21)26(32)29(24)18-19-14-16-20(17-15-19)22-11-7-8-12-23(22)25(30)31;3-2(4,5)1(6)7/h7-8,11-12,14-17,21H,3-6,9-10,13,18H2,1-2H3,(H,30,31);(H,6,7)
InChIKeyKOPUPANSYNCMJL-UHFFFAOYSA-N
MW546.59 g/mol
LogP6.56
Rot. Bonds8

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

2-[4-[(2-butyl-4-cyclopentyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 19422632) has the molecular formula C29H33F3N2O5 and a molecular weight of 546.59 g/mol. Its IUPAC name is 2-[4-[(2-butyl-4-cyclopentyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[4-[(2-butyl-4-cyclopentyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
PubChem CID19422632
Molecular FormulaC29H33F3N2O5
Molecular Weight546.59 g/mol
Exact Mass546.23
IUPAC Name2-[4-[(2-butyl-4-cyclopentyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESCCCCC1=NC(C)(C2CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H32N2O3.C2HF3O2/c1-3-4-13-24-28-27(2,21-9-5-6-10-21)26(32)29(24)18-19-14-16-20(17-15-19)22-11-7-8-12-23(22)25(30)31;3-2(4,5)1(6)7/h7-8,11-12,14-17,21H,3-6,9-10,13,18H2,1-2H3,(H,30,31);(H,6,7)
InChIKeyKOPUPANSYNCMJL-UHFFFAOYSA-N
XLogP6.56
TPSA107.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.59
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(2-butyl-4-cyclopentyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4''-(2-Butyl-4-oxo-1,3-diaza-spiro[4.4]non-1-en-3-ylmethyl)-biphenyl-2-carboxylic acid
CID 10069786
4''-(2-Butyl-4-methyl-6-oxo-6H-pyrimidin-1-ylmethyl)-biphenyl-2-carboxylic acid
CID 10714562
2-n-Butyl-3-(2'-carboxybiphen-4-yl)methylpyrimidin-4(3H)-one
CID 10784875
2-[4-[(2-Butyl-4,4-dimethyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19422640
2-[4-[(2-Butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]-5-fluorobenzoic acid
CID 25188045
2-[4-[(4-Oxo-2-propyl-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]benzoic acid
CID 44341796
2-[4-[(2-Butyl-4-oxo-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]benzoic acid
CID 44342039
2-[[4-Butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid
CID 10815565
Tert-butyl 2-[4-[(2-butyl-4-oxo-1,3-diazaspiro[4.4]non-1-en-3-yl)methyl]phenyl]benzoate
CID 15745369
2-[4-[(2-Butyl-4,4-dicyclopropyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19422646
2-[4-[(2-Butyl-4,4-diethyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 44291477
2-[4-[(2-Butyl-4-oxo-8-phenyl-1,3-diazaspiro[4.5]dec-1-en-3-yl)methyl]phenyl]benzoic acid
CID 44341453

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-butyl-4-cyclopentyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[4-[(2-butyl-4-cyclopentyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid (CID 19422632) is 2-[4-[(2-butyl-4-cyclopentyl-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-cyclopentyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[4-[(2-butyl-4-cyclopentyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid is CCCCC1=NC(C)(C2CCCC2)C(=O)N1Cc1ccc(-c2ccccc2C(=O)O)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[4-[(2-butyl-4-cyclopentyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is KOPUPANSYNCMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O3.C2HF3O2/c1-3-4-13-24-28-27(2,21-9-5-6-10-21)26(32)29(24)18-19-14-16-20(17-15-19)22-11-7-8-12-23(22)25(30)31;3-2(4,5)1(6)7/h7-8,11-12,14-17,21H,3-6,9-10,13,18H2,1-2H3,(H,30,31);(H,6,7).
What are the key properties of 2-[4-[(2-butyl-4-cyclopentyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid?
2-[4-[(2-butyl-4-cyclopentyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 546.59 g/mol, XLogP of 6.56, 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-cyclopentyl-4-methyl-5-oxoimidazol-1-yl)methyl]phenyl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 19422632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).