4-methylbenzoic acid;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide

C38H34F6N6O3 — CID 157344920

IUPAC4-methylbenzoic acid;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(-n3cnc(C)c3)cc(C(F)(F)F)c2)cc1.Cc1ccc(C(=O)O)cc1.Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C19H16F3N3O.C11H10F3N3.C8H8O2/c1-12-3-5-14(6-4-12)18(26)24-16-7-15(19(20,21)22)8-17(9-16)25-10-13(2)23-11-25;1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10;1-6-2-4-7(5-3-6)8(9)10/h3-11H,1-2H3,(H,24,26);2-6H,15H2,1H3;2-5H,1H3,(H,9,10)
InChIKeyBGVMKZWEBZCRLB-UHFFFAOYSA-N
MW736.72 g/mol
LogP9.24
Rot. Bonds5

About 4-methylbenzoic acid;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide

4-methylbenzoic acid;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 157344920) has the molecular formula C38H34F6N6O3 and a molecular weight of 736.72 g/mol. Its IUPAC name is 4-methylbenzoic acid;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-methylbenzoic acid;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
PubChem CID157344920
Molecular FormulaC38H34F6N6O3
Molecular Weight736.72 g/mol
Exact Mass736.26
IUPAC Name4-methylbenzoic acid;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(-n3cnc(C)c3)cc(C(F)(F)F)c2)cc1.Cc1ccc(C(=O)O)cc1.Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C19H16F3N3O.C11H10F3N3.C8H8O2/c1-12-3-5-14(6-4-12)18(26)24-16-7-15(19(20,21)22)8-17(9-16)25-10-13(2)23-11-25;1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10;1-6-2-4-7(5-3-6)8(9)10/h3-11H,1-2H3,(H,24,26);2-6H,15H2,1H3;2-5H,1H3,(H,9,10)
InChIKeyBGVMKZWEBZCRLB-UHFFFAOYSA-N
XLogP9.24
TPSA128.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.72
LogP ≤ 59.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(4-Methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]propanoic acid
CID 135331282
US10087188, Example 26
CID 121455605
3-(ethylamino)-N-[(2S,3R)-3-hydroxy-4-[(3-imidazol-1-ylphenyl)methylamino]-1-phenylbutan-2-yl]-5-(2-oxopyrrolidin-1-yl)benzamide;2,2,2-trifluoroacetic acid
CID 44536534
(E)-3-[3-(4-methylimidazol-1-yl)-5-[[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzoyl]amino]phenyl]prop-2-enoic acid
CID 135331299
4-[4-Amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]pyrimidin-5-yl]benzoic acid
CID 117704695
US10087188, Example 25
CID 121455658
3-[4-[[3-[(4-Aminophenyl)methyl]imidazol-4-yl]methylamino]-2-phenylphenyl]benzoic acid
CID 10972793
4-((6-(3-(3-(3-(Trifluoromethyl)phenyl)ureido)phenyl)imidazo[1,2-a]pyrazin-8-ylamino)methyl)benzoic acid
CID 46878733
4-[1-[3-Oxo-3-[3-(trifluoromethyl)anilino]propyl]benzimidazol-2-yl]benzoic acid
CID 141483233
N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-4-(pyrrolidin-1-ylmethyl)benzamide
CID 168156037
3-Imidazol-1-yl-5-[(4-methylbenzoyl)amino]benzoic acid
CID 171782834
2-(2,5-dimethylpyrrol-1-yl)-4-[2-(1H-imidazol-5-yl)ethylcarbamoyl]benzoic acid
CID 90154573

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzoic acid;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 4-methylbenzoic acid;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 157344920) is 4-methylbenzoic acid;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 4-methylbenzoic acid;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 4-methylbenzoic acid;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(-n3cnc(C)c3)cc(C(F)(F)F)c2)cc1.Cc1ccc(C(=O)O)cc1.Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 4-methylbenzoic acid;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is BGVMKZWEBZCRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3O.C11H10F3N3.C8H8O2/c1-12-3-5-14(6-4-12)18(26)24-16-7-15(19(20,21)22)8-17(9-16)25-10-13(2)23-11-25;1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10;1-6-2-4-7(5-3-6)8(9)10/h3-11H,1-2H3,(H,24,26);2-6H,15H2,1H3;2-5H,1H3,(H,9,10).
What are the key properties of 4-methylbenzoic acid;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide?
4-methylbenzoic acid;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 736.72 g/mol, XLogP of 9.24, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzoic acid;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 157344920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).