2-[4-(3-bromo-2-pyridinyl)-2-methylpiperazin-1-yl]-4-chloro-6-(trifluoromethyl)-1H-benzimidazole

C18H16BrClF3N5 — CID 67402370

IUPAC2-[4-(3-bromo-2-pyridinyl)-2-methylpiperazin-1-yl]-4-chloro-6-(trifluoromethyl)-1H-benzimidazole
SMILESCC1CN(c2ncccc2Br)CCN1c1nc2c(Cl)cc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C18H16BrClF3N5/c1-10-9-27(16-12(19)3-2-4-24-16)5-6-28(10)17-25-14-8-11(18(21,22)23)7-13(20)15(14)26-17/h2-4,7-8,10H,5-6,9H2,1H3,(H,25,26)
InChIKeyGZCZQWULMFRBNT-UHFFFAOYSA-N
MW474.71 g/mol
LogP5.11
Rot. Bonds2

About 2-[4-(3-bromo-2-pyridinyl)-2-methylpiperazin-1-yl]-4-chloro-6-(trifluoromethyl)-1H-benzimidazole

2-[4-(3-bromo-2-pyridinyl)-2-methylpiperazin-1-yl]-4-chloro-6-(trifluoromethyl)-1H-benzimidazole (PubChem CID 67402370) has the molecular formula C18H16BrClF3N5 and a molecular weight of 474.71 g/mol. Its IUPAC name is 2-[4-(3-bromo-2-pyridinyl)-2-methylpiperazin-1-yl]-4-chloro-6-(trifluoromethyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-[4-(3-bromo-2-pyridinyl)-2-methylpiperazin-1-yl]-4-chloro-6-(trifluoromethyl)-1H-benzimidazole
PubChem CID67402370
Molecular FormulaC18H16BrClF3N5
Molecular Weight474.71 g/mol
Exact Mass473.02
IUPAC Name2-[4-(3-bromo-2-pyridinyl)-2-methylpiperazin-1-yl]-4-chloro-6-(trifluoromethyl)-1H-benzimidazole
SMILESCC1CN(c2ncccc2Br)CCN1c1nc2c(Cl)cc(C(F)(F)F)cc2[nH]1
InChIInChI=1S/C18H16BrClF3N5/c1-10-9-27(16-12(19)3-2-4-24-16)5-6-28(10)17-25-14-8-11(18(21,22)23)7-13(20)15(14)26-17/h2-4,7-8,10H,5-6,9H2,1H3,(H,25,26)
InChIKeyGZCZQWULMFRBNT-UHFFFAOYSA-N
XLogP5.11
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.71
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromo-2-pyridinyl)-2-methylpiperazin-1-yl]-4-chloro-6-(trifluoromethyl)-1H-benzimidazole?
The IUPAC name of 2-[4-(3-bromo-2-pyridinyl)-2-methylpiperazin-1-yl]-4-chloro-6-(trifluoromethyl)-1H-benzimidazole (CID 67402370) is 2-[4-(3-bromo-2-pyridinyl)-2-methylpiperazin-1-yl]-4-chloro-6-(trifluoromethyl)-1H-benzimidazole.
What is the SMILES notation for 2-[4-(3-bromo-2-pyridinyl)-2-methylpiperazin-1-yl]-4-chloro-6-(trifluoromethyl)-1H-benzimidazole?
The canonical SMILES for 2-[4-(3-bromo-2-pyridinyl)-2-methylpiperazin-1-yl]-4-chloro-6-(trifluoromethyl)-1H-benzimidazole is CC1CN(c2ncccc2Br)CCN1c1nc2c(Cl)cc(C(F)(F)F)cc2[nH]1.
What is the InChIKey of 2-[4-(3-bromo-2-pyridinyl)-2-methylpiperazin-1-yl]-4-chloro-6-(trifluoromethyl)-1H-benzimidazole?
The InChIKey is GZCZQWULMFRBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16BrClF3N5/c1-10-9-27(16-12(19)3-2-4-24-16)5-6-28(10)17-25-14-8-11(18(21,22)23)7-13(20)15(14)26-17/h2-4,7-8,10H,5-6,9H2,1H3,(H,25,26).
What are the key properties of 2-[4-(3-bromo-2-pyridinyl)-2-methylpiperazin-1-yl]-4-chloro-6-(trifluoromethyl)-1H-benzimidazole?
2-[4-(3-bromo-2-pyridinyl)-2-methylpiperazin-1-yl]-4-chloro-6-(trifluoromethyl)-1H-benzimidazole has a molecular weight of 474.71 g/mol, XLogP of 5.11, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromo-2-pyridinyl)-2-methylpiperazin-1-yl]-4-chloro-6-(trifluoromethyl)-1H-benzimidazole is sourced from PubChem (CID 67402370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).