dicesium;1H-benzimidazol-2-yl-[4-[[3-[(1S,3S)-3-hydroxy-3-(trifluoromethyl)cyclopentyl]-2-pyridinyl]oxy]phenyl]methanone;carbonate

C26H20Cs2F3N3O6 — CID 162113817

IUPACdicesium;1H-benzimidazol-2-yl-[4-[[3-[(1S,3S)-3-hydroxy-3-(trifluoromethyl)cyclopentyl]-2-pyridinyl]oxy]phenyl]methanone;carbonate
SMILESO=C([O-])[O-].O=C(c1ccc(Oc2ncccc2[C@H]2CC[C@@](O)(C(F)(F)F)C2)cc1)c1nc2ccccc2[nH]1.[Cs+].[Cs+]
InChIInChI=1S/C25H20F3N3O3.CH2O3.2Cs/c26-25(27,28)24(33)12-11-16(14-24)18-4-3-13-29-23(18)34-17-9-7-15(8-10-17)21(32)22-30-19-5-1-2-6-20(19)31-22;2-1(3)4;;/h1-10,13,16,33H,11-12,14H2,(H,30,31);(H2,2,3,4);;/q;;2*+1/p-2/t16-,24-;;;/m0.../s1
InChIKeyZGMRDYSCLTZQKS-MWPGLPCQSA-L
MW793.26 g/mol
LogP-2.90
Rot. Bonds5

About dicesium;1H-benzimidazol-2-yl-[4-[[3-[(1S,3S)-3-hydroxy-3-(trifluoromethyl)cyclopentyl]-2-pyridinyl]oxy]phenyl]methanone;carbonate

dicesium;1H-benzimidazol-2-yl-[4-[[3-[(1S,3S)-3-hydroxy-3-(trifluoromethyl)cyclopentyl]-2-pyridinyl]oxy]phenyl]methanone;carbonate (PubChem CID 162113817) has the molecular formula C26H20Cs2F3N3O6 and a molecular weight of 793.26 g/mol. Its IUPAC name is dicesium;1H-benzimidazol-2-yl-[4-[[3-[(1S,3S)-3-hydroxy-3-(trifluoromethyl)cyclopentyl]-2-pyridinyl]oxy]phenyl]methanone;carbonate.

Molecular Properties

Compound Namedicesium;1H-benzimidazol-2-yl-[4-[[3-[(1S,3S)-3-hydroxy-3-(trifluoromethyl)cyclopentyl]-2-pyridinyl]oxy]phenyl]methanone;carbonate
PubChem CID162113817
Molecular FormulaC26H20Cs2F3N3O6
Molecular Weight793.26 g/mol
Exact Mass792.94
IUPAC Namedicesium;1H-benzimidazol-2-yl-[4-[[3-[(1S,3S)-3-hydroxy-3-(trifluoromethyl)cyclopentyl]-2-pyridinyl]oxy]phenyl]methanone;carbonate
SMILESO=C([O-])[O-].O=C(c1ccc(Oc2ncccc2[C@H]2CC[C@@](O)(C(F)(F)F)C2)cc1)c1nc2ccccc2[nH]1.[Cs+].[Cs+]
InChIInChI=1S/C25H20F3N3O3.CH2O3.2Cs/c26-25(27,28)24(33)12-11-16(14-24)18-4-3-13-29-23(18)34-17-9-7-15(8-10-17)21(32)22-30-19-5-1-2-6-20(19)31-22;2-1(3)4;;/h1-10,13,16,33H,11-12,14H2,(H,30,31);(H2,2,3,4);;/q;;2*+1/p-2/t16-,24-;;;/m0.../s1
InChIKeyZGMRDYSCLTZQKS-MWPGLPCQSA-L
XLogP-2.90
TPSA151.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500793.26
LogP ≤ 5-2.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of dicesium;1H-benzimidazol-2-yl-[4-[[3-[(1S,3S)-3-hydroxy-3-(trifluoromethyl)cyclopentyl]-2-pyridinyl]oxy]phenyl]methanone;carbonate?
The IUPAC name of dicesium;1H-benzimidazol-2-yl-[4-[[3-[(1S,3S)-3-hydroxy-3-(trifluoromethyl)cyclopentyl]-2-pyridinyl]oxy]phenyl]methanone;carbonate (CID 162113817) is dicesium;1H-benzimidazol-2-yl-[4-[[3-[(1S,3S)-3-hydroxy-3-(trifluoromethyl)cyclopentyl]-2-pyridinyl]oxy]phenyl]methanone;carbonate.
What is the SMILES notation for dicesium;1H-benzimidazol-2-yl-[4-[[3-[(1S,3S)-3-hydroxy-3-(trifluoromethyl)cyclopentyl]-2-pyridinyl]oxy]phenyl]methanone;carbonate?
The canonical SMILES for dicesium;1H-benzimidazol-2-yl-[4-[[3-[(1S,3S)-3-hydroxy-3-(trifluoromethyl)cyclopentyl]-2-pyridinyl]oxy]phenyl]methanone;carbonate is O=C([O-])[O-].O=C(c1ccc(Oc2ncccc2[C@H]2CC[C@@](O)(C(F)(F)F)C2)cc1)c1nc2ccccc2[nH]1.[Cs+].[Cs+].
What is the InChIKey of dicesium;1H-benzimidazol-2-yl-[4-[[3-[(1S,3S)-3-hydroxy-3-(trifluoromethyl)cyclopentyl]-2-pyridinyl]oxy]phenyl]methanone;carbonate?
The InChIKey is ZGMRDYSCLTZQKS-MWPGLPCQSA-L. The full InChI is InChI=1S/C25H20F3N3O3.CH2O3.2Cs/c26-25(27,28)24(33)12-11-16(14-24)18-4-3-13-29-23(18)34-17-9-7-15(8-10-17)21(32)22-30-19-5-1-2-6-20(19)31-22;2-1(3)4;;/h1-10,13,16,33H,11-12,14H2,(H,30,31);(H2,2,3,4);;/q;;2*+1/p-2/t16-,24-;;;/m0.../s1.
What are the key properties of dicesium;1H-benzimidazol-2-yl-[4-[[3-[(1S,3S)-3-hydroxy-3-(trifluoromethyl)cyclopentyl]-2-pyridinyl]oxy]phenyl]methanone;carbonate?
dicesium;1H-benzimidazol-2-yl-[4-[[3-[(1S,3S)-3-hydroxy-3-(trifluoromethyl)cyclopentyl]-2-pyridinyl]oxy]phenyl]methanone;carbonate has a molecular weight of 793.26 g/mol, XLogP of -2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;1H-benzimidazol-2-yl-[4-[[3-[(1S,3S)-3-hydroxy-3-(trifluoromethyl)cyclopentyl]-2-pyridinyl]oxy]phenyl]methanone;carbonate is sourced from PubChem (CID 162113817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).