2-[3-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid

C32H27F6N5O2 — CID 44524870

IUPAC2-[3-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid
SMILESFC(F)(F)c1ccc2nc(-c3cccc(-c4cccc(CN5CCN(c6ccncc6)CC5)c4)c3)[nH]c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H26F3N5.C2HF3O2/c31-30(32,33)25-7-8-27-28(19-25)36-29(35-27)24-6-2-5-23(18-24)22-4-1-3-21(17-22)20-37-13-15-38(16-14-37)26-9-11-34-12-10-26;3-2(4,5)1(6)7/h1-12,17-19H,13-16,20H2,(H,35,36);(H,6,7)
InChIKeyQDBQHNFKXFAGAC-UHFFFAOYSA-N
MW627.59 g/mol
LogP7.27
Rot. Bonds5

About 2-[3-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid

2-[3-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid (PubChem CID 44524870) has the molecular formula C32H27F6N5O2 and a molecular weight of 627.59 g/mol. Its IUPAC name is 2-[3-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid
PubChem CID44524870
Molecular FormulaC32H27F6N5O2
Molecular Weight627.59 g/mol
Exact Mass627.21
IUPAC Name2-[3-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid
SMILESFC(F)(F)c1ccc2nc(-c3cccc(-c4cccc(CN5CCN(c6ccncc6)CC5)c4)c3)[nH]c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C30H26F3N5.C2HF3O2/c31-30(32,33)25-7-8-27-28(19-25)36-29(35-27)24-6-2-5-23(18-24)22-4-1-3-21(17-22)20-37-13-15-38(16-14-37)26-9-11-34-12-10-26;3-2(4,5)1(6)7/h1-12,17-19H,13-16,20H2,(H,35,36);(H,6,7)
InChIKeyQDBQHNFKXFAGAC-UHFFFAOYSA-N
XLogP7.27
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.59
LogP ≤ 57.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid (CID 44524870) is 2-[3-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid is FC(F)(F)c1ccc2nc(-c3cccc(-c4cccc(CN5CCN(c6ccncc6)CC5)c4)c3)[nH]c2c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid?
The InChIKey is QDBQHNFKXFAGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N5.C2HF3O2/c31-30(32,33)25-7-8-27-28(19-25)36-29(35-27)24-6-2-5-23(18-24)22-4-1-3-21(17-22)20-37-13-15-38(16-14-37)26-9-11-34-12-10-26;3-2(4,5)1(6)7/h1-12,17-19H,13-16,20H2,(H,35,36);(H,6,7).
What are the key properties of 2-[3-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid?
2-[3-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid has a molecular weight of 627.59 g/mol, XLogP of 7.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-6-(trifluoromethyl)-1H-benzimidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).