6-fluoro-2-[4-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid

C31H27F4N5O2 — CID 44524876

IUPAC6-fluoro-2-[4-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
SMILESFc1ccc2nc(-c3ccc(-c4ccc(CN5CCN(c6ccncc6)CC5)cc4)cc3)[nH]c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H26FN5.C2HF3O2/c30-25-9-10-27-28(19-25)33-29(32-27)24-7-5-23(6-8-24)22-3-1-21(2-4-22)20-34-15-17-35(18-16-34)26-11-13-31-14-12-26;3-2(4,5)1(6)7/h1-14,19H,15-18,20H2,(H,32,33);(H,6,7)
InChIKeyYLPYZZGBEHELMK-UHFFFAOYSA-N
MW577.58 g/mol
LogP6.39
Rot. Bonds5

About 6-fluoro-2-[4-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid

6-fluoro-2-[4-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid (PubChem CID 44524876) has the molecular formula C31H27F4N5O2 and a molecular weight of 577.58 g/mol. Its IUPAC name is 6-fluoro-2-[4-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-fluoro-2-[4-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
PubChem CID44524876
Molecular FormulaC31H27F4N5O2
Molecular Weight577.58 g/mol
Exact Mass577.21
IUPAC Name6-fluoro-2-[4-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
SMILESFc1ccc2nc(-c3ccc(-c4ccc(CN5CCN(c6ccncc6)CC5)cc4)cc3)[nH]c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H26FN5.C2HF3O2/c30-25-9-10-27-28(19-25)33-29(32-27)24-7-5-23(6-8-24)22-3-1-21(2-4-22)20-34-15-17-35(18-16-34)26-11-13-31-14-12-26;3-2(4,5)1(6)7/h1-14,19H,15-18,20H2,(H,32,33);(H,6,7)
InChIKeyYLPYZZGBEHELMK-UHFFFAOYSA-N
XLogP6.39
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.58
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-2-[4-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-fluoro-2-[4-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid (CID 44524876) is 6-fluoro-2-[4-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-fluoro-2-[4-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-fluoro-2-[4-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid is Fc1ccc2nc(-c3ccc(-c4ccc(CN5CCN(c6ccncc6)CC5)cc4)cc3)[nH]c2c1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-fluoro-2-[4-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid?
The InChIKey is YLPYZZGBEHELMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN5.C2HF3O2/c30-25-9-10-27-28(19-25)33-29(32-27)24-7-5-23(6-8-24)22-3-1-21(2-4-22)20-34-15-17-35(18-16-34)26-11-13-31-14-12-26;3-2(4,5)1(6)7/h1-14,19H,15-18,20H2,(H,32,33);(H,6,7).
What are the key properties of 6-fluoro-2-[4-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid?
6-fluoro-2-[4-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid has a molecular weight of 577.58 g/mol, XLogP of 6.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-2-[4-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).