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

C30H28F3N5O2S — CID 44524872

IUPAC4-methyl-2-[5-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
SMILESCc1cccc2[nH]c(-c3ccc(-c4ccc(CN5CCN(c6ccncc6)CC5)cc4)s3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C28H27N5S.C2HF3O2/c1-20-3-2-4-24-27(20)31-28(30-24)26-10-9-25(34-26)22-7-5-21(6-8-22)19-32-15-17-33(18-16-32)23-11-13-29-14-12-23;3-2(4,5)1(6)7/h2-14H,15-19H2,1H3,(H,30,31);(H,6,7)
InChIKeyCALHGKUGXSVCEB-UHFFFAOYSA-N
MW579.65 g/mol
LogP6.62
Rot. Bonds5

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

4-methyl-2-[5-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid (PubChem CID 44524872) has the molecular formula C30H28F3N5O2S and a molecular weight of 579.65 g/mol. Its IUPAC name is 4-methyl-2-[5-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-methyl-2-[5-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
PubChem CID44524872
Molecular FormulaC30H28F3N5O2S
Molecular Weight579.65 g/mol
Exact Mass579.19
IUPAC Name4-methyl-2-[5-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
SMILESCc1cccc2[nH]c(-c3ccc(-c4ccc(CN5CCN(c6ccncc6)CC5)cc4)s3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C28H27N5S.C2HF3O2/c1-20-3-2-4-24-27(20)31-28(30-24)26-10-9-25(34-26)22-7-5-21(6-8-22)19-32-15-17-33(18-16-32)23-11-13-29-14-12-23;3-2(4,5)1(6)7/h2-14H,15-19H2,1H3,(H,30,31);(H,6,7)
InChIKeyCALHGKUGXSVCEB-UHFFFAOYSA-N
XLogP6.62
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.65
LogP ≤ 56.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[5-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-methyl-2-[5-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid (CID 44524872) is 4-methyl-2-[5-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-methyl-2-[5-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-methyl-2-[5-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid is Cc1cccc2[nH]c(-c3ccc(-c4ccc(CN5CCN(c6ccncc6)CC5)cc4)s3)nc12.O=C(O)C(F)(F)F.
What is the InChIKey of 4-methyl-2-[5-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid?
The InChIKey is CALHGKUGXSVCEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5S.C2HF3O2/c1-20-3-2-4-24-27(20)31-28(30-24)26-10-9-25(34-26)22-7-5-21(6-8-22)19-32-15-17-33(18-16-32)23-11-13-29-14-12-23;3-2(4,5)1(6)7/h2-14H,15-19H2,1H3,(H,30,31);(H,6,7).
What are the key properties of 4-methyl-2-[5-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid?
4-methyl-2-[5-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid has a molecular weight of 579.65 g/mol, XLogP of 6.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[5-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-1H-benzimidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).