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

C25H21F4N5O2 — CID 56960350

IUPAC2-(2-fluorophenyl)-2-hydroxy-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]ethanone
SMILESO=C(C(O)c1ccccc1F)N1CCN(c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cn2)CC1
InChIInChI=1S/C25H21F4N5O2/c26-18-4-2-1-3-17(18)22(35)24(36)34-11-9-33(10-12-34)21-8-5-15(14-30-21)23-31-19-7-6-16(25(27,28)29)13-20(19)32-23/h1-8,13-14,22,35H,9-12H2,(H,31,32)
InChIKeyBCFHTXNSHFCHIX-UHFFFAOYSA-N
MW499.47 g/mol
LogP4.16
Rot. Bonds4

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

2-(2-fluorophenyl)-2-hydroxy-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]ethanone (PubChem CID 56960350) has the molecular formula C25H21F4N5O2 and a molecular weight of 499.47 g/mol. Its IUPAC name is 2-(2-fluorophenyl)-2-hydroxy-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-fluorophenyl)-2-hydroxy-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]ethanone
PubChem CID56960350
Molecular FormulaC25H21F4N5O2
Molecular Weight499.47 g/mol
Exact Mass499.16
IUPAC Name2-(2-fluorophenyl)-2-hydroxy-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]ethanone
SMILESO=C(C(O)c1ccccc1F)N1CCN(c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cn2)CC1
InChIInChI=1S/C25H21F4N5O2/c26-18-4-2-1-3-17(18)22(35)24(36)34-11-9-33(10-12-34)21-8-5-15(14-30-21)23-31-19-7-6-16(25(27,28)29)13-20(19)32-23/h1-8,13-14,22,35H,9-12H2,(H,31,32)
InChIKeyBCFHTXNSHFCHIX-UHFFFAOYSA-N
XLogP4.16
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.47
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-fluorophenyl)-2-hydroxy-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(2-fluorophenyl)-2-hydroxy-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]ethanone (CID 56960350) is 2-(2-fluorophenyl)-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-fluorophenyl)-2-hydroxy-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2-fluorophenyl)-2-hydroxy-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]ethanone is O=C(C(O)c1ccccc1F)N1CCN(c2ccc(-c3nc4ccc(C(F)(F)F)cc4[nH]3)cn2)CC1.
What is the InChIKey of 2-(2-fluorophenyl)-2-hydroxy-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]ethanone?
The InChIKey is BCFHTXNSHFCHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F4N5O2/c26-18-4-2-1-3-17(18)22(35)24(36)34-11-9-33(10-12-34)21-8-5-15(14-30-21)23-31-19-7-6-16(25(27,28)29)13-20(19)32-23/h1-8,13-14,22,35H,9-12H2,(H,31,32).
What are the key properties of 2-(2-fluorophenyl)-2-hydroxy-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]ethanone?
2-(2-fluorophenyl)-2-hydroxy-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]ethanone has a molecular weight of 499.47 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluorophenyl)-2-hydroxy-1-[4-[5-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]-2-pyridinyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 56960350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).