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

C32H30F3N5O2 — CID 44524868

IUPAC4-methyl-2-[3-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
SMILESCc1cccc2[nH]c(-c3cccc(-c4cccc(CN5CCN(c6ccncc6)CC5)c4)c3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C30H29N5.C2HF3O2/c1-22-5-2-10-28-29(22)33-30(32-28)26-9-4-8-25(20-26)24-7-3-6-23(19-24)21-34-15-17-35(18-16-34)27-11-13-31-14-12-27;3-2(4,5)1(6)7/h2-14,19-20H,15-18,21H2,1H3,(H,32,33);(H,6,7)
InChIKeyVKRZXNKCUBXLCW-UHFFFAOYSA-N
MW573.62 g/mol
LogP6.56
Rot. Bonds5

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

4-methyl-2-[3-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid (PubChem CID 44524868) has the molecular formula C32H30F3N5O2 and a molecular weight of 573.62 g/mol. Its IUPAC name is 4-methyl-2-[3-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-methyl-2-[3-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
PubChem CID44524868
Molecular FormulaC32H30F3N5O2
Molecular Weight573.62 g/mol
Exact Mass573.24
IUPAC Name4-methyl-2-[3-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid
SMILESCc1cccc2[nH]c(-c3cccc(-c4cccc(CN5CCN(c6ccncc6)CC5)c4)c3)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C30H29N5.C2HF3O2/c1-22-5-2-10-28-29(22)33-30(32-28)26-9-4-8-25(20-26)24-7-3-6-23(19-24)21-34-15-17-35(18-16-34)27-11-13-31-14-12-27;3-2(4,5)1(6)7/h2-14,19-20H,15-18,21H2,1H3,(H,32,33);(H,6,7)
InChIKeyVKRZXNKCUBXLCW-UHFFFAOYSA-N
XLogP6.56
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.62
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[3-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-methyl-2-[3-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid (CID 44524868) is 4-methyl-2-[3-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-methyl-2-[3-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-methyl-2-[3-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid is Cc1cccc2[nH]c(-c3cccc(-c4cccc(CN5CCN(c6ccncc6)CC5)c4)c3)nc12.O=C(O)C(F)(F)F.
What is the InChIKey of 4-methyl-2-[3-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid?
The InChIKey is VKRZXNKCUBXLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5.C2HF3O2/c1-22-5-2-10-28-29(22)33-30(32-28)26-9-4-8-25(20-26)24-7-3-6-23(19-24)21-34-15-17-35(18-16-34)27-11-13-31-14-12-27;3-2(4,5)1(6)7/h2-14,19-20H,15-18,21H2,1H3,(H,32,33);(H,6,7).
What are the key properties of 4-methyl-2-[3-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid?
4-methyl-2-[3-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid has a molecular weight of 573.62 g/mol, XLogP of 6.56, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[3-[3-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]phenyl]-1H-benzimidazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44524868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).