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

C30H25F6N5O2S — CID 44524888

IUPAC2-[5-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid
SMILESFC(F)(F)c1ccc2nc(-c3ccc(-c4ccc(CN5CCN(c6ccncc6)CC5)cc4)s3)[nH]c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H24F3N5S.C2HF3O2/c29-28(30,31)21-5-6-23-24(17-21)34-27(33-23)26-8-7-25(37-26)20-3-1-19(2-4-20)18-35-13-15-36(16-14-35)22-9-11-32-12-10-22;3-2(4,5)1(6)7/h1-12,17H,13-16,18H2,(H,33,34);(H,6,7)
InChIKeyZPTZLTRANOEIDF-UHFFFAOYSA-N
MW633.62 g/mol
LogP7.33
Rot. Bonds5

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

2-[5-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid (PubChem CID 44524888) has the molecular formula C30H25F6N5O2S and a molecular weight of 633.62 g/mol. Its IUPAC name is 2-[5-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[5-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid
PubChem CID44524888
Molecular FormulaC30H25F6N5O2S
Molecular Weight633.62 g/mol
Exact Mass633.16
IUPAC Name2-[5-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid
SMILESFC(F)(F)c1ccc2nc(-c3ccc(-c4ccc(CN5CCN(c6ccncc6)CC5)cc4)s3)[nH]c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H24F3N5S.C2HF3O2/c29-28(30,31)21-5-6-23-24(17-21)34-27(33-23)26-8-7-25(37-26)20-3-1-19(2-4-20)18-35-13-15-36(16-14-35)22-9-11-32-12-10-22;3-2(4,5)1(6)7/h1-12,17H,13-16,18H2,(H,33,34);(H,6,7)
InChIKeyZPTZLTRANOEIDF-UHFFFAOYSA-N
XLogP7.33
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.62
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-[(4-pyridin-4-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-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid (CID 44524888) is 2-[5-[4-[(4-pyridin-4-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-pyridin-4-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-pyridin-4-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(c6ccncc6)CC5)cc4)s3)[nH]c2c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[5-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid?
The InChIKey is ZPTZLTRANOEIDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5S.C2HF3O2/c29-28(30,31)21-5-6-23-24(17-21)34-27(33-23)26-8-7-25(37-26)20-3-1-19(2-4-20)18-35-13-15-36(16-14-35)22-9-11-32-12-10-22;3-2(4,5)1(6)7/h1-12,17H,13-16,18H2,(H,33,34);(H,6,7).
What are the key properties of 2-[5-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid?
2-[5-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid has a molecular weight of 633.62 g/mol, XLogP of 7.33, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]thiophen-2-yl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).