3-[2-(3H-benzimidazol-5-yl)ethyl]-2-[1,3-bis(4-fluorophenyl)pyrazol-4-yl]-1,3-oxazolidin-4-one

C27H21F2N5O2 — CID 137483700

IUPAC3-[2-(3H-benzimidazol-5-yl)ethyl]-2-[1,3-bis(4-fluorophenyl)pyrazol-4-yl]-1,3-oxazolidin-4-one
SMILESO=C1COC(c2cn(-c3ccc(F)cc3)nc2-c2ccc(F)cc2)N1CCc1ccc2nc[nH]c2c1
InChIInChI=1S/C27H21F2N5O2/c28-19-4-2-18(3-5-19)26-22(14-34(32-26)21-8-6-20(29)7-9-21)27-33(25(35)15-36-27)12-11-17-1-10-23-24(13-17)31-16-30-23/h1-10,13-14,16,27H,11-12,15H2,(H,30,31)
InChIKeyWQGLTUPEGXBSOO-UHFFFAOYSA-N
MW485.49 g/mol
LogP4.79
Rot. Bonds6

About 3-[2-(3H-benzimidazol-5-yl)ethyl]-2-[1,3-bis(4-fluorophenyl)pyrazol-4-yl]-1,3-oxazolidin-4-one

3-[2-(3H-benzimidazol-5-yl)ethyl]-2-[1,3-bis(4-fluorophenyl)pyrazol-4-yl]-1,3-oxazolidin-4-one (PubChem CID 137483700) has the molecular formula C27H21F2N5O2 and a molecular weight of 485.49 g/mol. Its IUPAC name is 3-[2-(3H-benzimidazol-5-yl)ethyl]-2-[1,3-bis(4-fluorophenyl)pyrazol-4-yl]-1,3-oxazolidin-4-one.

Molecular Properties

Compound Name3-[2-(3H-benzimidazol-5-yl)ethyl]-2-[1,3-bis(4-fluorophenyl)pyrazol-4-yl]-1,3-oxazolidin-4-one
PubChem CID137483700
Molecular FormulaC27H21F2N5O2
Molecular Weight485.49 g/mol
Exact Mass485.17
IUPAC Name3-[2-(3H-benzimidazol-5-yl)ethyl]-2-[1,3-bis(4-fluorophenyl)pyrazol-4-yl]-1,3-oxazolidin-4-one
SMILESO=C1COC(c2cn(-c3ccc(F)cc3)nc2-c2ccc(F)cc2)N1CCc1ccc2nc[nH]c2c1
InChIInChI=1S/C27H21F2N5O2/c28-19-4-2-18(3-5-19)26-22(14-34(32-26)21-8-6-20(29)7-9-21)27-33(25(35)15-36-27)12-11-17-1-10-23-24(13-17)31-16-30-23/h1-10,13-14,16,27H,11-12,15H2,(H,30,31)
InChIKeyWQGLTUPEGXBSOO-UHFFFAOYSA-N
XLogP4.79
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.49
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3H-benzimidazol-5-yl)ethyl]-2-[1,3-bis(4-fluorophenyl)pyrazol-4-yl]-1,3-oxazolidin-4-one?
The IUPAC name of 3-[2-(3H-benzimidazol-5-yl)ethyl]-2-[1,3-bis(4-fluorophenyl)pyrazol-4-yl]-1,3-oxazolidin-4-one (CID 137483700) is 3-[2-(3H-benzimidazol-5-yl)ethyl]-2-[1,3-bis(4-fluorophenyl)pyrazol-4-yl]-1,3-oxazolidin-4-one.
What is the SMILES notation for 3-[2-(3H-benzimidazol-5-yl)ethyl]-2-[1,3-bis(4-fluorophenyl)pyrazol-4-yl]-1,3-oxazolidin-4-one?
The canonical SMILES for 3-[2-(3H-benzimidazol-5-yl)ethyl]-2-[1,3-bis(4-fluorophenyl)pyrazol-4-yl]-1,3-oxazolidin-4-one is O=C1COC(c2cn(-c3ccc(F)cc3)nc2-c2ccc(F)cc2)N1CCc1ccc2nc[nH]c2c1.
What is the InChIKey of 3-[2-(3H-benzimidazol-5-yl)ethyl]-2-[1,3-bis(4-fluorophenyl)pyrazol-4-yl]-1,3-oxazolidin-4-one?
The InChIKey is WQGLTUPEGXBSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N5O2/c28-19-4-2-18(3-5-19)26-22(14-34(32-26)21-8-6-20(29)7-9-21)27-33(25(35)15-36-27)12-11-17-1-10-23-24(13-17)31-16-30-23/h1-10,13-14,16,27H,11-12,15H2,(H,30,31).
What are the key properties of 3-[2-(3H-benzimidazol-5-yl)ethyl]-2-[1,3-bis(4-fluorophenyl)pyrazol-4-yl]-1,3-oxazolidin-4-one?
3-[2-(3H-benzimidazol-5-yl)ethyl]-2-[1,3-bis(4-fluorophenyl)pyrazol-4-yl]-1,3-oxazolidin-4-one has a molecular weight of 485.49 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3H-benzimidazol-5-yl)ethyl]-2-[1,3-bis(4-fluorophenyl)pyrazol-4-yl]-1,3-oxazolidin-4-one is sourced from PubChem (CID 137483700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).