1-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid

C31H24F4N6O2 — CID 44524994

IUPAC1-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid
SMILESFc1ccc2nc(-c3cccc(-c4ccc(CNCc5cnn(-c6ccccc6)n5)cc4)c3)[nH]c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H23FN6.C2HF3O2/c30-24-13-14-27-28(16-24)34-29(33-27)23-6-4-5-22(15-23)21-11-9-20(10-12-21)17-31-18-25-19-32-36(35-25)26-7-2-1-3-8-26;3-2(4,5)1(6)7/h1-16,19,31H,17-18H2,(H,33,34);(H,6,7)
InChIKeyFMMUZXNLFKIQKG-UHFFFAOYSA-N
MW588.57 g/mol
LogP6.54
Rot. Bonds7

About 1-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid

1-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 44524994) has the molecular formula C31H24F4N6O2 and a molecular weight of 588.57 g/mol. Its IUPAC name is 1-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid
PubChem CID44524994
Molecular FormulaC31H24F4N6O2
Molecular Weight588.57 g/mol
Exact Mass588.19
IUPAC Name1-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid
SMILESFc1ccc2nc(-c3cccc(-c4ccc(CNCc5cnn(-c6ccccc6)n5)cc4)c3)[nH]c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H23FN6.C2HF3O2/c30-24-13-14-27-28(16-24)34-29(33-27)23-6-4-5-22(15-23)21-11-9-20(10-12-21)17-31-18-25-19-32-36(35-25)26-7-2-1-3-8-26;3-2(4,5)1(6)7/h1-16,19,31H,17-18H2,(H,33,34);(H,6,7)
InChIKeyFMMUZXNLFKIQKG-UHFFFAOYSA-N
XLogP6.54
TPSA108.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.57
LogP ≤ 56.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid (CID 44524994) is 1-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid is Fc1ccc2nc(-c3cccc(-c4ccc(CNCc5cnn(-c6ccccc6)n5)cc4)c3)[nH]c2c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is FMMUZXNLFKIQKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23FN6.C2HF3O2/c30-24-13-14-27-28(16-24)34-29(33-27)23-6-4-5-22(15-23)21-11-9-20(10-12-21)17-31-18-25-19-32-36(35-25)26-7-2-1-3-8-26;3-2(4,5)1(6)7/h1-16,19,31H,17-18H2,(H,33,34);(H,6,7).
What are the key properties of 1-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid?
1-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 588.57 g/mol, XLogP of 6.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(6-fluoro-1H-benzimidazol-2-yl)phenyl]phenyl]-N-[(2-phenyltriazol-4-yl)methyl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).