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

C27H24F3N5O2 — CID 44524236

IUPAC1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(3-methylimidazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid
SMILESCn1cncc1CNCc1ccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H23N5.C2HF3O2/c1-30-17-27-16-22(30)15-26-14-18-9-11-19(12-10-18)20-5-4-6-21(13-20)25-28-23-7-2-3-8-24(23)29-25;3-2(4,5)1(6)7/h2-13,16-17,26H,14-15H2,1H3,(H,28,29);(H,6,7)
InChIKeyRLUKGSKRWDTDEB-UHFFFAOYSA-N
MW507.52 g/mol
LogP5.55
Rot. Bonds6

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

1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(3-methylimidazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 44524236) has the molecular formula C27H24F3N5O2 and a molecular weight of 507.52 g/mol. Its IUPAC name is 1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(3-methylimidazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(3-methylimidazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid
PubChem CID44524236
Molecular FormulaC27H24F3N5O2
Molecular Weight507.52 g/mol
Exact Mass507.19
IUPAC Name1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(3-methylimidazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid
SMILESCn1cncc1CNCc1ccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H23N5.C2HF3O2/c1-30-17-27-16-22(30)15-26-14-18-9-11-19(12-10-18)20-5-4-6-21(13-20)25-28-23-7-2-3-8-24(23)29-25;3-2(4,5)1(6)7/h2-13,16-17,26H,14-15H2,1H3,(H,28,29);(H,6,7)
InChIKeyRLUKGSKRWDTDEB-UHFFFAOYSA-N
XLogP5.55
TPSA95.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.52
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(3-methylimidazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(3-methylimidazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid (CID 44524236) is 1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(3-methylimidazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(3-methylimidazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(3-methylimidazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid is Cn1cncc1CNCc1ccc(-c2cccc(-c3nc4ccccc4[nH]3)c2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(3-methylimidazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is RLUKGSKRWDTDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5.C2HF3O2/c1-30-17-27-16-22(30)15-26-14-18-9-11-19(12-10-18)20-5-4-6-21(13-20)25-28-23-7-2-3-8-24(23)29-25;3-2(4,5)1(6)7/h2-13,16-17,26H,14-15H2,1H3,(H,28,29);(H,6,7).
What are the key properties of 1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(3-methylimidazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid?
1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(3-methylimidazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 507.52 g/mol, XLogP of 5.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(3-methylimidazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).