2-(2,5-difluorophenyl)-2-hydroxy-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]ethanone

C25H20F5N5O2 — CID 56960484

IUPAC2-(2,5-difluorophenyl)-2-hydroxy-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]ethanone
SMILESO=C(C(O)c1cc(F)ccc1F)N1CCN(c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cn2)CC1
InChIInChI=1S/C25H20F5N5O2/c26-16-3-4-18(27)17(12-16)22(36)24(37)35-9-7-34(8-10-35)21-6-1-14(13-31-21)23-32-19-5-2-15(25(28,29)30)11-20(19)33-23/h1-6,11-13,22,36H,7-10H2,(H,32,33)
InChIKeyJBUJVIHHXKOZHY-UHFFFAOYSA-N
MW517.46 g/mol
LogP4.30
Rot. Bonds4

About 2-(2,5-difluorophenyl)-2-hydroxy-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]ethanone

2-(2,5-difluorophenyl)-2-hydroxy-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 56960484) has the molecular formula C25H20F5N5O2 and a molecular weight of 517.46 g/mol. Its IUPAC name is 2-(2,5-difluorophenyl)-2-hydroxy-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,5-difluorophenyl)-2-hydroxy-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]ethanone
PubChem CID56960484
Molecular FormulaC25H20F5N5O2
Molecular Weight517.46 g/mol
Exact Mass517.15
IUPAC Name2-(2,5-difluorophenyl)-2-hydroxy-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]ethanone
SMILESO=C(C(O)c1cc(F)ccc1F)N1CCN(c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cn2)CC1
InChIInChI=1S/C25H20F5N5O2/c26-16-3-4-18(27)17(12-16)22(36)24(37)35-9-7-34(8-10-35)21-6-1-14(13-31-21)23-32-19-5-2-15(25(28,29)30)11-20(19)33-23/h1-6,11-13,22,36H,7-10H2,(H,32,33)
InChIKeyJBUJVIHHXKOZHY-UHFFFAOYSA-N
XLogP4.30
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.46
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-difluorophenyl)-2-hydroxy-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(2,5-difluorophenyl)-2-hydroxy-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]ethanone (CID 56960484) is 2-(2,5-difluorophenyl)-2-hydroxy-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,5-difluorophenyl)-2-hydroxy-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,5-difluorophenyl)-2-hydroxy-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]ethanone is O=C(C(O)c1cc(F)ccc1F)N1CCN(c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cn2)CC1.
What is the InChIKey of 2-(2,5-difluorophenyl)-2-hydroxy-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is JBUJVIHHXKOZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F5N5O2/c26-16-3-4-18(27)17(12-16)22(36)24(37)35-9-7-34(8-10-35)21-6-1-14(13-31-21)23-32-19-5-2-15(25(28,29)30)11-20(19)33-23/h1-6,11-13,22,36H,7-10H2,(H,32,33).
What are the key properties of 2-(2,5-difluorophenyl)-2-hydroxy-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]ethanone?
2-(2,5-difluorophenyl)-2-hydroxy-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 517.46 g/mol, XLogP of 4.30, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-difluorophenyl)-2-hydroxy-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 56960484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).