5-(1,3-benzoxazol-2-yl)-2-(oxan-4-ylmethyl)-3-(trifluoromethyl)aniline;2-[2-methyl-1-(oxan-4-yl)-7-(trifluoromethyl)benzimidazol-5-yl]-1,3-benzoxazole

C41H37F6N5O4 — CID 158223670

IUPAC5-(1,3-benzoxazol-2-yl)-2-(oxan-4-ylmethyl)-3-(trifluoromethyl)aniline;2-[2-methyl-1-(oxan-4-yl)-7-(trifluoromethyl)benzimidazol-5-yl]-1,3-benzoxazole
SMILESCc1nc2cc(-c3nc4ccccc4o3)cc(C(F)(F)F)c2n1C1CCOCC1.Nc1cc(-c2nc3ccccc3o2)cc(C(F)(F)F)c1CC1CCOCC1
InChIInChI=1S/C21H18F3N3O2.C20H19F3N2O2/c1-12-25-17-11-13(20-26-16-4-2-3-5-18(16)29-20)10-15(21(22,23)24)19(17)27(12)14-6-8-28-9-7-14;21-20(22,23)15-10-13(19-25-17-3-1-2-4-18(17)27-19)11-16(24)14(15)9-12-5-7-26-8-6-12/h2-5,10-11,14H,6-9H2,1H3;1-4,10-12H,5-9,24H2
InChIKeyGDNVAKREWXLHKC-UHFFFAOYSA-N
MW777.77 g/mol
LogP10.59
Rot. Bonds5

About 5-(1,3-benzoxazol-2-yl)-2-(oxan-4-ylmethyl)-3-(trifluoromethyl)aniline;2-[2-methyl-1-(oxan-4-yl)-7-(trifluoromethyl)benzimidazol-5-yl]-1,3-benzoxazole

5-(1,3-benzoxazol-2-yl)-2-(oxan-4-ylmethyl)-3-(trifluoromethyl)aniline;2-[2-methyl-1-(oxan-4-yl)-7-(trifluoromethyl)benzimidazol-5-yl]-1,3-benzoxazole (PubChem CID 158223670) has the molecular formula C41H37F6N5O4 and a molecular weight of 777.77 g/mol. Its IUPAC name is 5-(1,3-benzoxazol-2-yl)-2-(oxan-4-ylmethyl)-3-(trifluoromethyl)aniline;2-[2-methyl-1-(oxan-4-yl)-7-(trifluoromethyl)benzimidazol-5-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-(1,3-benzoxazol-2-yl)-2-(oxan-4-ylmethyl)-3-(trifluoromethyl)aniline;2-[2-methyl-1-(oxan-4-yl)-7-(trifluoromethyl)benzimidazol-5-yl]-1,3-benzoxazole
PubChem CID158223670
Molecular FormulaC41H37F6N5O4
Molecular Weight777.77 g/mol
Exact Mass777.27
IUPAC Name5-(1,3-benzoxazol-2-yl)-2-(oxan-4-ylmethyl)-3-(trifluoromethyl)aniline;2-[2-methyl-1-(oxan-4-yl)-7-(trifluoromethyl)benzimidazol-5-yl]-1,3-benzoxazole
SMILESCc1nc2cc(-c3nc4ccccc4o3)cc(C(F)(F)F)c2n1C1CCOCC1.Nc1cc(-c2nc3ccccc3o2)cc(C(F)(F)F)c1CC1CCOCC1
InChIInChI=1S/C21H18F3N3O2.C20H19F3N2O2/c1-12-25-17-11-13(20-26-16-4-2-3-5-18(16)29-20)10-15(21(22,23)24)19(17)27(12)14-6-8-28-9-7-14;21-20(22,23)15-10-13(19-25-17-3-1-2-4-18(17)27-19)11-16(24)14(15)9-12-5-7-26-8-6-12/h2-5,10-11,14H,6-9H2,1H3;1-4,10-12H,5-9,24H2
InChIKeyGDNVAKREWXLHKC-UHFFFAOYSA-N
XLogP10.59
TPSA114.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.77
LogP ≤ 510.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-(1,3-benzoxazol-2-yl)-2-(oxan-4-ylmethyl)-3-(trifluoromethyl)aniline;2-[2-methyl-1-(oxan-4-yl)-7-(trifluoromethyl)benzimidazol-5-yl]-1,3-benzoxazole with MolForge

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Related Compounds

methyl N-[(1S)-1-[(2S,4S)-2-[5-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-4-methyl-pyrrolidin-2-yl]-1H-benzimidazol-5-yl]phenyl]-1,3-benzoxazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 53491521
methyl N-[(1S)-1-[(2S,4S)-2-[6-[4-[2-[(2S,4S)-1-[(2S)-2-(methoxycarbonylamino)-3-methyl-butanoyl]-4-methyl-pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1,3-benzoxazol-2-yl]-4-methyl-pyrrolidine-1-carbonyl]-2-methyl-propyl]carbamate
CID 53491528
4-{(E)-2-[({[3-(2-Dimethylamino-1-methyl-1H-benzoimidazol-4-yloxymethyl)-2,4-dimethyl-phenyl]-methyl-carbamoyl}-methyl)-carbamoyl]-vinyl}-N-methyl-benzamide
CID 10531338
4-{(E)-2-[({[3-(2-Acetyl-1-methyl-1H-benzoimidazol-4-yloxymethyl)-2,4-dimethyl-phenyl]-methyl-carbamoyl}-methyl)-carbamoyl]-vinyl}-N-methyl-benzamide
CID 10555263
4-{(E)-2-[({[3-(2-Methoxymethyl-1-methyl-1H-benzoimidazol-4-yloxymethyl)-2,4-dimethyl-phenyl]-methyl-carbamoyl}-methyl)-carbamoyl]-vinyl}-N-methyl-benzamide
CID 10627129
4-{(E)-2-[({[3-(2-Methoxy-1-methyl-1H-benzoimidazol-4-yloxymethyl)-2,4-dimethyl-phenyl]-methyl-carbamoyl}-methyl)-carbamoyl]-vinyl}-N-methyl-benzamide
CID 10721752
4-{(E)-2-[({[2,4-Dimethyl-3-(1-methyl-2-methylamino-1H-benzoimidazol-4-yloxymethyl)-phenyl]-methyl-carbamoyl}-methyl)-carbamoyl]-vinyl}-N-methyl-benzamide
CID 10793125
4-{(E)-2-[({[3-(2-Ethoxy-1-methyl-1H-benzoimidazol-4-yloxymethyl)-2,4-dimethyl-phenyl]-methyl-carbamoyl}-methyl)-carbamoyl]-vinyl}-N-methyl-benzamide
CID 11801411
2-[2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazol-5-yl]-1,3-benzoxazole
CID 10414026
2-[5-[[2-Ethyl-4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155519560
2-[4-[[2-Butyl-4-methyl-6-(7-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155535137
2-[5-[[2-Butyl-4-methyl-6-(4-methyl-1,3-benzoxazol-2-yl)benzimidazol-1-yl]methyl]indol-1-yl]benzoic acid
CID 155539281

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzoxazol-2-yl)-2-(oxan-4-ylmethyl)-3-(trifluoromethyl)aniline;2-[2-methyl-1-(oxan-4-yl)-7-(trifluoromethyl)benzimidazol-5-yl]-1,3-benzoxazole?
The IUPAC name of 5-(1,3-benzoxazol-2-yl)-2-(oxan-4-ylmethyl)-3-(trifluoromethyl)aniline;2-[2-methyl-1-(oxan-4-yl)-7-(trifluoromethyl)benzimidazol-5-yl]-1,3-benzoxazole (CID 158223670) is 5-(1,3-benzoxazol-2-yl)-2-(oxan-4-ylmethyl)-3-(trifluoromethyl)aniline;2-[2-methyl-1-(oxan-4-yl)-7-(trifluoromethyl)benzimidazol-5-yl]-1,3-benzoxazole.
What is the SMILES notation for 5-(1,3-benzoxazol-2-yl)-2-(oxan-4-ylmethyl)-3-(trifluoromethyl)aniline;2-[2-methyl-1-(oxan-4-yl)-7-(trifluoromethyl)benzimidazol-5-yl]-1,3-benzoxazole?
The canonical SMILES for 5-(1,3-benzoxazol-2-yl)-2-(oxan-4-ylmethyl)-3-(trifluoromethyl)aniline;2-[2-methyl-1-(oxan-4-yl)-7-(trifluoromethyl)benzimidazol-5-yl]-1,3-benzoxazole is Cc1nc2cc(-c3nc4ccccc4o3)cc(C(F)(F)F)c2n1C1CCOCC1.Nc1cc(-c2nc3ccccc3o2)cc(C(F)(F)F)c1CC1CCOCC1.
What is the InChIKey of 5-(1,3-benzoxazol-2-yl)-2-(oxan-4-ylmethyl)-3-(trifluoromethyl)aniline;2-[2-methyl-1-(oxan-4-yl)-7-(trifluoromethyl)benzimidazol-5-yl]-1,3-benzoxazole?
The InChIKey is GDNVAKREWXLHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N3O2.C20H19F3N2O2/c1-12-25-17-11-13(20-26-16-4-2-3-5-18(16)29-20)10-15(21(22,23)24)19(17)27(12)14-6-8-28-9-7-14;21-20(22,23)15-10-13(19-25-17-3-1-2-4-18(17)27-19)11-16(24)14(15)9-12-5-7-26-8-6-12/h2-5,10-11,14H,6-9H2,1H3;1-4,10-12H,5-9,24H2.
What are the key properties of 5-(1,3-benzoxazol-2-yl)-2-(oxan-4-ylmethyl)-3-(trifluoromethyl)aniline;2-[2-methyl-1-(oxan-4-yl)-7-(trifluoromethyl)benzimidazol-5-yl]-1,3-benzoxazole?
5-(1,3-benzoxazol-2-yl)-2-(oxan-4-ylmethyl)-3-(trifluoromethyl)aniline;2-[2-methyl-1-(oxan-4-yl)-7-(trifluoromethyl)benzimidazol-5-yl]-1,3-benzoxazole has a molecular weight of 777.77 g/mol, XLogP of 10.59, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzoxazol-2-yl)-2-(oxan-4-ylmethyl)-3-(trifluoromethyl)aniline;2-[2-methyl-1-(oxan-4-yl)-7-(trifluoromethyl)benzimidazol-5-yl]-1,3-benzoxazole is sourced from PubChem (CID 158223670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).