2-[5-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid

C29H26F3N5O2S — CID 44524866

IUPAC2-[5-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(CN2CCN(c3ccncc3)CC2)cc(-c2ccc(-c3nc4ccccc4[nH]3)s2)c1
InChIInChI=1S/C27H25N5S.C2HF3O2/c1-2-7-24-23(6-1)29-27(30-24)26-9-8-25(33-26)21-5-3-4-20(18-21)19-31-14-16-32(17-15-31)22-10-12-28-13-11-22;3-2(4,5)1(6)7/h1-13,18H,14-17,19H2,(H,29,30);(H,6,7)
InChIKeyOXCYYIYRMLPLJN-UHFFFAOYSA-N
MW565.62 g/mol
LogP6.31
Rot. Bonds5

About 2-[5-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid

2-[5-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid (PubChem CID 44524866) has the molecular formula C29H26F3N5O2S and a molecular weight of 565.62 g/mol. Its IUPAC name is 2-[5-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[5-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
PubChem CID44524866
Molecular FormulaC29H26F3N5O2S
Molecular Weight565.62 g/mol
Exact Mass565.18
IUPAC Name2-[5-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cc(CN2CCN(c3ccncc3)CC2)cc(-c2ccc(-c3nc4ccccc4[nH]3)s2)c1
InChIInChI=1S/C27H25N5S.C2HF3O2/c1-2-7-24-23(6-1)29-27(30-24)26-9-8-25(33-26)21-5-3-4-20(18-21)19-31-14-16-32(17-15-31)22-10-12-28-13-11-22;3-2(4,5)1(6)7/h1-13,18H,14-17,19H2,(H,29,30);(H,6,7)
InChIKeyOXCYYIYRMLPLJN-UHFFFAOYSA-N
XLogP6.31
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.62
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[5-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid (CID 44524866) is 2-[5-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[5-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[5-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cc(CN2CCN(c3ccncc3)CC2)cc(-c2ccc(-c3nc4ccccc4[nH]3)s2)c1.
What is the InChIKey of 2-[5-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid?
The InChIKey is OXCYYIYRMLPLJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5S.C2HF3O2/c1-2-7-24-23(6-1)29-27(30-24)26-9-8-25(33-26)21-5-3-4-20(18-21)19-31-14-16-32(17-15-31)22-10-12-28-13-11-22;3-2(4,5)1(6)7/h1-13,18H,14-17,19H2,(H,29,30);(H,6,7).
What are the key properties of 2-[5-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid?
2-[5-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid has a molecular weight of 565.62 g/mol, XLogP of 6.31, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).