2-[5-[4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid

C29H24F6N6O2S — CID 44524441

IUPAC2-[5-[4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid
SMILESFC(F)(F)c1ccc2nc(-c3ccc(-c4ccc(CN5CCN(c6cnccn6)CC5)cc4)s3)[nH]c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H23F3N6S.C2HF3O2/c28-27(29,30)20-5-6-21-22(15-20)34-26(33-21)24-8-7-23(37-24)19-3-1-18(2-4-19)17-35-11-13-36(14-12-35)25-16-31-9-10-32-25;3-2(4,5)1(6)7/h1-10,15-16H,11-14,17H2,(H,33,34);(H,6,7)
InChIKeyZZBQHULVHYNTKG-UHFFFAOYSA-N
MW634.61 g/mol
LogP6.72
Rot. Bonds5

About 2-[5-[4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid

2-[5-[4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid (PubChem CID 44524441) has the molecular formula C29H24F6N6O2S and a molecular weight of 634.61 g/mol. Its IUPAC name is 2-[5-[4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[5-[4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid
PubChem CID44524441
Molecular FormulaC29H24F6N6O2S
Molecular Weight634.61 g/mol
Exact Mass634.16
IUPAC Name2-[5-[4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid
SMILESFC(F)(F)c1ccc2nc(-c3ccc(-c4ccc(CN5CCN(c6cnccn6)CC5)cc4)s3)[nH]c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H23F3N6S.C2HF3O2/c28-27(29,30)20-5-6-21-22(15-20)34-26(33-21)24-8-7-23(37-24)19-3-1-18(2-4-19)17-35-11-13-36(14-12-35)25-16-31-9-10-32-25;3-2(4,5)1(6)7/h1-10,15-16H,11-14,17H2,(H,33,34);(H,6,7)
InChIKeyZZBQHULVHYNTKG-UHFFFAOYSA-N
XLogP6.72
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.61
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[5-[4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid (CID 44524441) is 2-[5-[4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[5-[4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[5-[4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid is FC(F)(F)c1ccc2nc(-c3ccc(-c4ccc(CN5CCN(c6cnccn6)CC5)cc4)s3)[nH]c2c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[5-[4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid?
The InChIKey is ZZBQHULVHYNTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N6S.C2HF3O2/c28-27(29,30)20-5-6-21-22(15-20)34-26(33-21)24-8-7-23(37-24)19-3-1-18(2-4-19)17-35-11-13-36(14-12-35)25-16-31-9-10-32-25;3-2(4,5)1(6)7/h1-10,15-16H,11-14,17H2,(H,33,34);(H,6,7).
What are the key properties of 2-[5-[4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid?
2-[5-[4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid has a molecular weight of 634.61 g/mol, XLogP of 6.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[(4-pyrazin-2-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).