N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]oxan-4-amine;2,2,2-trifluoroacetic acid

C27H26F3N3O3 — CID 44524242

IUPACN-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]oxan-4-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(-c2ccc(CNC3CCOCC3)cc2)cc(-c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C25H25N3O.C2HF3O2/c1-2-7-24-23(6-1)27-25(28-24)21-5-3-4-20(16-21)19-10-8-18(9-11-19)17-26-22-12-14-29-15-13-22;3-2(4,5)1(6)7/h1-11,16,22,26H,12-15,17H2,(H,27,28);(H,6,7)
InChIKeyKLHJAFRSXSVMDO-UHFFFAOYSA-N
MW497.52 g/mol
LogP5.80
Rot. Bonds5

About N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]oxan-4-amine;2,2,2-trifluoroacetic acid

N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]oxan-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 44524242) has the molecular formula C27H26F3N3O3 and a molecular weight of 497.52 g/mol. Its IUPAC name is N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]oxan-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]oxan-4-amine;2,2,2-trifluoroacetic acid
PubChem CID44524242
Molecular FormulaC27H26F3N3O3
Molecular Weight497.52 g/mol
Exact Mass497.19
IUPAC NameN-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]oxan-4-amine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(-c2ccc(CNC3CCOCC3)cc2)cc(-c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C25H25N3O.C2HF3O2/c1-2-7-24-23(6-1)27-25(28-24)21-5-3-4-20(16-21)19-10-8-18(9-11-19)17-26-22-12-14-29-15-13-22;3-2(4,5)1(6)7/h1-11,16,22,26H,12-15,17H2,(H,27,28);(H,6,7)
InChIKeyKLHJAFRSXSVMDO-UHFFFAOYSA-N
XLogP5.80
TPSA87.24 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.52
LogP ≤ 55.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]oxan-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]oxan-4-amine;2,2,2-trifluoroacetic acid (CID 44524242) is N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]oxan-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]oxan-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]oxan-4-amine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cc(-c2ccc(CNC3CCOCC3)cc2)cc(-c2nc3ccccc3[nH]2)c1.
What is the InChIKey of N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]oxan-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is KLHJAFRSXSVMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O.C2HF3O2/c1-2-7-24-23(6-1)27-25(28-24)21-5-3-4-20(16-21)19-10-8-18(9-11-19)17-26-22-12-14-29-15-13-22;3-2(4,5)1(6)7/h1-11,16,22,26H,12-15,17H2,(H,27,28);(H,6,7).
What are the key properties of N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]oxan-4-amine;2,2,2-trifluoroacetic acid?
N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]oxan-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 497.52 g/mol, XLogP of 5.80, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]methyl]oxan-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).