2-[1-[(4-bromophenyl)methyl]piperidin-3-yl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)

C28H25BrF6N4O4 — CID 117074870

IUPAC2-[1-[(4-bromophenyl)methyl]piperidin-3-yl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)
SMILESBrc1ccc(CN2CCCC(c3nc4ccc(-c5ccncc5)cc4[nH]3)C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H23BrN4.2C2HF3O2/c25-21-6-3-17(4-7-21)15-29-13-1-2-20(16-29)24-27-22-8-5-19(14-23(22)28-24)18-9-11-26-12-10-18;2*3-2(4,5)1(6)7/h3-12,14,20H,1-2,13,15-16H2,(H,27,28);2*(H,6,7)
InChIKeyZYUXANNREJKMLA-UHFFFAOYSA-N
MW675.42 g/mol
LogP7.03
Rot. Bonds4

About 2-[1-[(4-bromophenyl)methyl]piperidin-3-yl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)

2-[1-[(4-bromophenyl)methyl]piperidin-3-yl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 117074870) has the molecular formula C28H25BrF6N4O4 and a molecular weight of 675.42 g/mol. Its IUPAC name is 2-[1-[(4-bromophenyl)methyl]piperidin-3-yl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[1-[(4-bromophenyl)methyl]piperidin-3-yl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)
PubChem CID117074870
Molecular FormulaC28H25BrF6N4O4
Molecular Weight675.42 g/mol
Exact Mass674.10
IUPAC Name2-[1-[(4-bromophenyl)methyl]piperidin-3-yl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)
SMILESBrc1ccc(CN2CCCC(c3nc4ccc(-c5ccncc5)cc4[nH]3)C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C24H23BrN4.2C2HF3O2/c25-21-6-3-17(4-7-21)15-29-13-1-2-20(16-29)24-27-22-8-5-19(14-23(22)28-24)18-9-11-26-12-10-18;2*3-2(4,5)1(6)7/h3-12,14,20H,1-2,13,15-16H2,(H,27,28);2*(H,6,7)
InChIKeyZYUXANNREJKMLA-UHFFFAOYSA-N
XLogP7.03
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.42
LogP ≤ 57.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-bromophenyl)methyl]piperidin-3-yl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[1-[(4-bromophenyl)methyl]piperidin-3-yl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid) (CID 117074870) is 2-[1-[(4-bromophenyl)methyl]piperidin-3-yl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[1-[(4-bromophenyl)methyl]piperidin-3-yl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[1-[(4-bromophenyl)methyl]piperidin-3-yl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid) is Brc1ccc(CN2CCCC(c3nc4ccc(-c5ccncc5)cc4[nH]3)C2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[1-[(4-bromophenyl)methyl]piperidin-3-yl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ZYUXANNREJKMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN4.2C2HF3O2/c25-21-6-3-17(4-7-21)15-29-13-1-2-20(16-29)24-27-22-8-5-19(14-23(22)28-24)18-9-11-26-12-10-18;2*3-2(4,5)1(6)7/h3-12,14,20H,1-2,13,15-16H2,(H,27,28);2*(H,6,7).
What are the key properties of 2-[1-[(4-bromophenyl)methyl]piperidin-3-yl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)?
2-[1-[(4-bromophenyl)methyl]piperidin-3-yl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 675.42 g/mol, XLogP of 7.03, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-bromophenyl)methyl]piperidin-3-yl]-6-pyridin-4-yl-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 117074870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).