N-(2-hydroxypropyl)-4-[2-(4-methylphenyl)-4-(trifluoromethyl)imidazol-1-yl]benzamide;4-[2-(4-methylphenyl)-4-(trifluoromethyl)imidazol-1-yl]benzoic acid

C39H33F6N5O4 — CID 159410365

IUPACN-(2-hydroxypropyl)-4-[2-(4-methylphenyl)-4-(trifluoromethyl)imidazol-1-yl]benzamide;4-[2-(4-methylphenyl)-4-(trifluoromethyl)imidazol-1-yl]benzoic acid
SMILESCc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(C(=O)NCC(C)O)cc2)cc1.Cc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C21H20F3N3O2.C18H13F3N2O2/c1-13-3-5-15(6-4-13)19-26-18(21(22,23)24)12-27(19)17-9-7-16(8-10-17)20(29)25-11-14(2)28;1-11-2-4-12(5-3-11)16-22-15(18(19,20)21)10-23(16)14-8-6-13(7-9-14)17(24)25/h3-10,12,14,28H,11H2,1-2H3,(H,25,29);2-10H,1H3,(H,24,25)
InChIKeyLOMOUQWQPGHBKY-UHFFFAOYSA-N
MW749.71 g/mol
LogP8.54
Rot. Bonds8

About N-(2-hydroxypropyl)-4-[2-(4-methylphenyl)-4-(trifluoromethyl)imidazol-1-yl]benzamide;4-[2-(4-methylphenyl)-4-(trifluoromethyl)imidazol-1-yl]benzoic acid

N-(2-hydroxypropyl)-4-[2-(4-methylphenyl)-4-(trifluoromethyl)imidazol-1-yl]benzamide;4-[2-(4-methylphenyl)-4-(trifluoromethyl)imidazol-1-yl]benzoic acid (PubChem CID 159410365) has the molecular formula C39H33F6N5O4 and a molecular weight of 749.71 g/mol. Its IUPAC name is N-(2-hydroxypropyl)-4-[2-(4-methylphenyl)-4-(trifluoromethyl)imidazol-1-yl]benzamide;4-[2-(4-methylphenyl)-4-(trifluoromethyl)imidazol-1-yl]benzoic acid.

Molecular Properties

Compound NameN-(2-hydroxypropyl)-4-[2-(4-methylphenyl)-4-(trifluoromethyl)imidazol-1-yl]benzamide;4-[2-(4-methylphenyl)-4-(trifluoromethyl)imidazol-1-yl]benzoic acid
PubChem CID159410365
Molecular FormulaC39H33F6N5O4
Molecular Weight749.71 g/mol
Exact Mass749.24
IUPAC NameN-(2-hydroxypropyl)-4-[2-(4-methylphenyl)-4-(trifluoromethyl)imidazol-1-yl]benzamide;4-[2-(4-methylphenyl)-4-(trifluoromethyl)imidazol-1-yl]benzoic acid
SMILESCc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(C(=O)NCC(C)O)cc2)cc1.Cc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C21H20F3N3O2.C18H13F3N2O2/c1-13-3-5-15(6-4-13)19-26-18(21(22,23)24)12-27(19)17-9-7-16(8-10-17)20(29)25-11-14(2)28;1-11-2-4-12(5-3-11)16-22-15(18(19,20)21)10-23(16)14-8-6-13(7-9-14)17(24)25/h3-10,12,14,28H,11H2,1-2H3,(H,25,29);2-10H,1H3,(H,24,25)
InChIKeyLOMOUQWQPGHBKY-UHFFFAOYSA-N
XLogP8.54
TPSA122.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.71
LogP ≤ 58.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-(2-hydroxypropyl)-4-[2-(4-methylphenyl)-4-(trifluoromethyl)imidazol-1-yl]benzamide;4-[2-(4-methylphenyl)-4-(trifluoromethyl)imidazol-1-yl]benzoic acid with MolForge

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Related Compounds

ethane;4-[2-(4-methylphenyl)-4-(trifluoromethyl)imidazol-1-yl]benzenesulfonamide
CID 142982508
N-(2-hydroxypropyl)-4-phenylbenzamide
CID 43391038
2-methyl-1-(4-methylphenyl)-4-(trifluoromethyl)imidazole
CID 67818870
ethane;1-(4-methylsulfonylphenyl)-2-phenyl-4-(trifluoromethyl)imidazole
CID 143007243
N-(2-hydroxypropyl)-4-[(4-methylphenyl)sulfamoyl]benzamide
CID 78800316
N-(2-hydroxypropyl)-1-(4-methoxyphenyl)-6-oxopyridine-3-carboxamide
CID 91955026
[4-[2-phenyl-4-(trifluoromethyl)imidazol-1-yl]phenyl]methanesulfinic acid
CID 174470431
N-[(2S)-2-hydroxypropyl]-1-phenylpyrazole-4-carboxamide
CID 83030878
N-(2-hydroxypropyl)-4-(1-methyl-1,2,4-triazol-3-yl)benzamide
CID 110020251
N-(3-amino-2-methylpropyl)-4-methylbenzamide
CID 62668533
N-(2-hydroxypropyl)-6-methyl-2-(4-methylphenyl)imidazo[1,2-a]pyridine-3-carboxamide
CID 84556352
2-methyl-N-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]-4-[4-(trifluoromethyl)phenyl]-[1,3]thiazolo[4,5-b]indole-7-carboxamide
CID 166838348

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxypropyl)-4-[2-(4-methylphenyl)-4-(trifluoromethyl)imidazol-1-yl]benzamide;4-[2-(4-methylphenyl)-4-(trifluoromethyl)imidazol-1-yl]benzoic acid?
The IUPAC name of N-(2-hydroxypropyl)-4-[2-(4-methylphenyl)-4-(trifluoromethyl)imidazol-1-yl]benzamide;4-[2-(4-methylphenyl)-4-(trifluoromethyl)imidazol-1-yl]benzoic acid (CID 159410365) is N-(2-hydroxypropyl)-4-[2-(4-methylphenyl)-4-(trifluoromethyl)imidazol-1-yl]benzamide;4-[2-(4-methylphenyl)-4-(trifluoromethyl)imidazol-1-yl]benzoic acid.
What is the SMILES notation for N-(2-hydroxypropyl)-4-[2-(4-methylphenyl)-4-(trifluoromethyl)imidazol-1-yl]benzamide;4-[2-(4-methylphenyl)-4-(trifluoromethyl)imidazol-1-yl]benzoic acid?
The canonical SMILES for N-(2-hydroxypropyl)-4-[2-(4-methylphenyl)-4-(trifluoromethyl)imidazol-1-yl]benzamide;4-[2-(4-methylphenyl)-4-(trifluoromethyl)imidazol-1-yl]benzoic acid is Cc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(C(=O)NCC(C)O)cc2)cc1.Cc1ccc(-c2nc(C(F)(F)F)cn2-c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of N-(2-hydroxypropyl)-4-[2-(4-methylphenyl)-4-(trifluoromethyl)imidazol-1-yl]benzamide;4-[2-(4-methylphenyl)-4-(trifluoromethyl)imidazol-1-yl]benzoic acid?
The InChIKey is LOMOUQWQPGHBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O2.C18H13F3N2O2/c1-13-3-5-15(6-4-13)19-26-18(21(22,23)24)12-27(19)17-9-7-16(8-10-17)20(29)25-11-14(2)28;1-11-2-4-12(5-3-11)16-22-15(18(19,20)21)10-23(16)14-8-6-13(7-9-14)17(24)25/h3-10,12,14,28H,11H2,1-2H3,(H,25,29);2-10H,1H3,(H,24,25).
What are the key properties of N-(2-hydroxypropyl)-4-[2-(4-methylphenyl)-4-(trifluoromethyl)imidazol-1-yl]benzamide;4-[2-(4-methylphenyl)-4-(trifluoromethyl)imidazol-1-yl]benzoic acid?
N-(2-hydroxypropyl)-4-[2-(4-methylphenyl)-4-(trifluoromethyl)imidazol-1-yl]benzamide;4-[2-(4-methylphenyl)-4-(trifluoromethyl)imidazol-1-yl]benzoic acid has a molecular weight of 749.71 g/mol, XLogP of 8.54, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxypropyl)-4-[2-(4-methylphenyl)-4-(trifluoromethyl)imidazol-1-yl]benzamide;4-[2-(4-methylphenyl)-4-(trifluoromethyl)imidazol-1-yl]benzoic acid is sourced from PubChem (CID 159410365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).