4-bromo-2-[4-(3,5-difluoro-2-pyridinyl)piperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazole

C17H13BrF5N5 — CID 10389595

IUPAC4-bromo-2-[4-(3,5-difluoro-2-pyridinyl)piperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazole
SMILESFc1cnc(N2CCN(c3nc4c(Br)cc(C(F)(F)F)cc4[nH]3)CC2)c(F)c1
InChIInChI=1S/C17H13BrF5N5/c18-11-5-9(17(21,22)23)6-13-14(11)26-16(25-13)28-3-1-27(2-4-28)15-12(20)7-10(19)8-24-15/h5-8H,1-4H2,(H,25,26)
InChIKeyFNXCQXXGCBLJJE-UHFFFAOYSA-N
MW462.22 g/mol
LogP4.34
Rot. Bonds2

About 4-bromo-2-[4-(3,5-difluoro-2-pyridinyl)piperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazole

4-bromo-2-[4-(3,5-difluoro-2-pyridinyl)piperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazole (PubChem CID 10389595) has the molecular formula C17H13BrF5N5 and a molecular weight of 462.22 g/mol. Its IUPAC name is 4-bromo-2-[4-(3,5-difluoro-2-pyridinyl)piperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazole.

Molecular Properties

Compound Name4-bromo-2-[4-(3,5-difluoro-2-pyridinyl)piperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazole
PubChem CID10389595
Molecular FormulaC17H13BrF5N5
Molecular Weight462.22 g/mol
Exact Mass461.03
IUPAC Name4-bromo-2-[4-(3,5-difluoro-2-pyridinyl)piperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazole
SMILESFc1cnc(N2CCN(c3nc4c(Br)cc(C(F)(F)F)cc4[nH]3)CC2)c(F)c1
InChIInChI=1S/C17H13BrF5N5/c18-11-5-9(17(21,22)23)6-13-14(11)26-16(25-13)28-3-1-27(2-4-28)15-12(20)7-10(19)8-24-15/h5-8H,1-4H2,(H,25,26)
InChIKeyFNXCQXXGCBLJJE-UHFFFAOYSA-N
XLogP4.34
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.22
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[4-(3,5-difluoro-2-pyridinyl)piperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazole?
The IUPAC name of 4-bromo-2-[4-(3,5-difluoro-2-pyridinyl)piperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazole (CID 10389595) is 4-bromo-2-[4-(3,5-difluoro-2-pyridinyl)piperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazole.
What is the SMILES notation for 4-bromo-2-[4-(3,5-difluoro-2-pyridinyl)piperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazole?
The canonical SMILES for 4-bromo-2-[4-(3,5-difluoro-2-pyridinyl)piperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazole is Fc1cnc(N2CCN(c3nc4c(Br)cc(C(F)(F)F)cc4[nH]3)CC2)c(F)c1.
What is the InChIKey of 4-bromo-2-[4-(3,5-difluoro-2-pyridinyl)piperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazole?
The InChIKey is FNXCQXXGCBLJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrF5N5/c18-11-5-9(17(21,22)23)6-13-14(11)26-16(25-13)28-3-1-27(2-4-28)15-12(20)7-10(19)8-24-15/h5-8H,1-4H2,(H,25,26).
What are the key properties of 4-bromo-2-[4-(3,5-difluoro-2-pyridinyl)piperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazole?
4-bromo-2-[4-(3,5-difluoro-2-pyridinyl)piperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazole has a molecular weight of 462.22 g/mol, XLogP of 4.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[4-(3,5-difluoro-2-pyridinyl)piperazin-1-yl]-6-(trifluoromethyl)-1H-benzimidazole is sourced from PubChem (CID 10389595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).