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

C39H36F3N5O4 — CID 158216841

IUPAC5-(1,3-benzoxazol-2-yl)-2-(oxan-4-ylmethyl)aniline;2-[1-(oxan-4-yl)-2-(trifluoromethyl)benzimidazol-5-yl]-1,3-benzoxazole
SMILESFC(F)(F)c1nc2cc(-c3nc4ccccc4o3)ccc2n1C1CCOCC1.Nc1cc(-c2nc3ccccc3o2)ccc1CC1CCOCC1
InChIInChI=1S/C20H16F3N3O2.C19H20N2O2/c21-20(22,23)19-25-15-11-12(18-24-14-3-1-2-4-17(14)28-18)5-6-16(15)26(19)13-7-9-27-10-8-13;20-16-12-15(19-21-17-3-1-2-4-18(17)23-19)6-5-14(16)11-13-7-9-22-10-8-13/h1-6,11,13H,7-10H2;1-6,12-13H,7-11,20H2
InChIKeyGCTILBWDCALFAE-UHFFFAOYSA-N
MW695.74 g/mol
LogP9.26
Rot. Bonds5

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

5-(1,3-benzoxazol-2-yl)-2-(oxan-4-ylmethyl)aniline;2-[1-(oxan-4-yl)-2-(trifluoromethyl)benzimidazol-5-yl]-1,3-benzoxazole (PubChem CID 158216841) has the molecular formula C39H36F3N5O4 and a molecular weight of 695.74 g/mol. Its IUPAC name is 5-(1,3-benzoxazol-2-yl)-2-(oxan-4-ylmethyl)aniline;2-[1-(oxan-4-yl)-2-(trifluoromethyl)benzimidazol-5-yl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-(1,3-benzoxazol-2-yl)-2-(oxan-4-ylmethyl)aniline;2-[1-(oxan-4-yl)-2-(trifluoromethyl)benzimidazol-5-yl]-1,3-benzoxazole
PubChem CID158216841
Molecular FormulaC39H36F3N5O4
Molecular Weight695.74 g/mol
Exact Mass695.27
IUPAC Name5-(1,3-benzoxazol-2-yl)-2-(oxan-4-ylmethyl)aniline;2-[1-(oxan-4-yl)-2-(trifluoromethyl)benzimidazol-5-yl]-1,3-benzoxazole
SMILESFC(F)(F)c1nc2cc(-c3nc4ccccc4o3)ccc2n1C1CCOCC1.Nc1cc(-c2nc3ccccc3o2)ccc1CC1CCOCC1
InChIInChI=1S/C20H16F3N3O2.C19H20N2O2/c21-20(22,23)19-25-15-11-12(18-24-14-3-1-2-4-17(14)28-18)5-6-16(15)26(19)13-7-9-27-10-8-13;20-16-12-15(19-21-17-3-1-2-4-18(17)23-19)6-5-14(16)11-13-7-9-22-10-8-13/h1-6,11,13H,7-10H2;1-6,12-13H,7-11,20H2
InChIKeyGCTILBWDCALFAE-UHFFFAOYSA-N
XLogP9.26
TPSA114.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.74
LogP ≤ 59.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzoxazol-2-yl)-2-(oxan-4-ylmethyl)aniline;2-[1-(oxan-4-yl)-2-(trifluoromethyl)benzimidazol-5-yl]-1,3-benzoxazole?
The IUPAC name of 5-(1,3-benzoxazol-2-yl)-2-(oxan-4-ylmethyl)aniline;2-[1-(oxan-4-yl)-2-(trifluoromethyl)benzimidazol-5-yl]-1,3-benzoxazole (CID 158216841) is 5-(1,3-benzoxazol-2-yl)-2-(oxan-4-ylmethyl)aniline;2-[1-(oxan-4-yl)-2-(trifluoromethyl)benzimidazol-5-yl]-1,3-benzoxazole.
What is the SMILES notation for 5-(1,3-benzoxazol-2-yl)-2-(oxan-4-ylmethyl)aniline;2-[1-(oxan-4-yl)-2-(trifluoromethyl)benzimidazol-5-yl]-1,3-benzoxazole?
The canonical SMILES for 5-(1,3-benzoxazol-2-yl)-2-(oxan-4-ylmethyl)aniline;2-[1-(oxan-4-yl)-2-(trifluoromethyl)benzimidazol-5-yl]-1,3-benzoxazole is FC(F)(F)c1nc2cc(-c3nc4ccccc4o3)ccc2n1C1CCOCC1.Nc1cc(-c2nc3ccccc3o2)ccc1CC1CCOCC1.
What is the InChIKey of 5-(1,3-benzoxazol-2-yl)-2-(oxan-4-ylmethyl)aniline;2-[1-(oxan-4-yl)-2-(trifluoromethyl)benzimidazol-5-yl]-1,3-benzoxazole?
The InChIKey is GCTILBWDCALFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O2.C19H20N2O2/c21-20(22,23)19-25-15-11-12(18-24-14-3-1-2-4-17(14)28-18)5-6-16(15)26(19)13-7-9-27-10-8-13;20-16-12-15(19-21-17-3-1-2-4-18(17)23-19)6-5-14(16)11-13-7-9-22-10-8-13/h1-6,11,13H,7-10H2;1-6,12-13H,7-11,20H2.
What are the key properties of 5-(1,3-benzoxazol-2-yl)-2-(oxan-4-ylmethyl)aniline;2-[1-(oxan-4-yl)-2-(trifluoromethyl)benzimidazol-5-yl]-1,3-benzoxazole?
5-(1,3-benzoxazol-2-yl)-2-(oxan-4-ylmethyl)aniline;2-[1-(oxan-4-yl)-2-(trifluoromethyl)benzimidazol-5-yl]-1,3-benzoxazole has a molecular weight of 695.74 g/mol, XLogP of 9.26, 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)aniline;2-[1-(oxan-4-yl)-2-(trifluoromethyl)benzimidazol-5-yl]-1,3-benzoxazole is sourced from PubChem (CID 158216841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).