(5R)-5-benzyl-3-[(1R)-1-(4-fluorophenyl)ethyl]-5-[6-(1H-pyrazol-5-yl)-1H-benzimidazol-2-yl]-1,3-oxazolidine-2,4-dione

C28H22FN5O3 — CID 71550244

IUPAC(5R)-5-benzyl-3-[(1R)-1-(4-fluorophenyl)ethyl]-5-[6-(1H-pyrazol-5-yl)-1H-benzimidazol-2-yl]-1,3-oxazolidine-2,4-dione
SMILESC[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3ccc(-c4ccn[nH]4)cc3[nH]2)C1=O
InChIInChI=1S/C28H22FN5O3/c1-17(19-7-10-21(29)11-8-19)34-26(35)28(37-27(34)36,16-18-5-3-2-4-6-18)25-31-23-12-9-20(15-24(23)32-25)22-13-14-30-33-22/h2-15,17H,16H2,1H3,(H,30,33)(H,31,32)/t17-,28-/m1/s1
InChIKeyGUBRAVHQGKLPME-JYRCXFKTSA-N
MW495.51 g/mol
LogP5.27
Rot. Bonds6

About (5R)-5-benzyl-3-[(1R)-1-(4-fluorophenyl)ethyl]-5-[6-(1H-pyrazol-5-yl)-1H-benzimidazol-2-yl]-1,3-oxazolidine-2,4-dione

(5R)-5-benzyl-3-[(1R)-1-(4-fluorophenyl)ethyl]-5-[6-(1H-pyrazol-5-yl)-1H-benzimidazol-2-yl]-1,3-oxazolidine-2,4-dione (PubChem CID 71550244) has the molecular formula C28H22FN5O3 and a molecular weight of 495.51 g/mol. Its IUPAC name is (5R)-5-benzyl-3-[(1R)-1-(4-fluorophenyl)ethyl]-5-[6-(1H-pyrazol-5-yl)-1H-benzimidazol-2-yl]-1,3-oxazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-benzyl-3-[(1R)-1-(4-fluorophenyl)ethyl]-5-[6-(1H-pyrazol-5-yl)-1H-benzimidazol-2-yl]-1,3-oxazolidine-2,4-dione
PubChem CID71550244
Molecular FormulaC28H22FN5O3
Molecular Weight495.51 g/mol
Exact Mass495.17
IUPAC Name(5R)-5-benzyl-3-[(1R)-1-(4-fluorophenyl)ethyl]-5-[6-(1H-pyrazol-5-yl)-1H-benzimidazol-2-yl]-1,3-oxazolidine-2,4-dione
SMILESC[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3ccc(-c4ccn[nH]4)cc3[nH]2)C1=O
InChIInChI=1S/C28H22FN5O3/c1-17(19-7-10-21(29)11-8-19)34-26(35)28(37-27(34)36,16-18-5-3-2-4-6-18)25-31-23-12-9-20(15-24(23)32-25)22-13-14-30-33-22/h2-15,17H,16H2,1H3,(H,30,33)(H,31,32)/t17-,28-/m1/s1
InChIKeyGUBRAVHQGKLPME-JYRCXFKTSA-N
XLogP5.27
TPSA103.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.51
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-benzyl-3-[(1R)-1-(4-fluorophenyl)ethyl]-5-[6-(1H-pyrazol-5-yl)-1H-benzimidazol-2-yl]-1,3-oxazolidine-2,4-dione?
The IUPAC name of (5R)-5-benzyl-3-[(1R)-1-(4-fluorophenyl)ethyl]-5-[6-(1H-pyrazol-5-yl)-1H-benzimidazol-2-yl]-1,3-oxazolidine-2,4-dione (CID 71550244) is (5R)-5-benzyl-3-[(1R)-1-(4-fluorophenyl)ethyl]-5-[6-(1H-pyrazol-5-yl)-1H-benzimidazol-2-yl]-1,3-oxazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-benzyl-3-[(1R)-1-(4-fluorophenyl)ethyl]-5-[6-(1H-pyrazol-5-yl)-1H-benzimidazol-2-yl]-1,3-oxazolidine-2,4-dione?
The canonical SMILES for (5R)-5-benzyl-3-[(1R)-1-(4-fluorophenyl)ethyl]-5-[6-(1H-pyrazol-5-yl)-1H-benzimidazol-2-yl]-1,3-oxazolidine-2,4-dione is C[C@H](c1ccc(F)cc1)N1C(=O)O[C@](Cc2ccccc2)(c2nc3ccc(-c4ccn[nH]4)cc3[nH]2)C1=O.
What is the InChIKey of (5R)-5-benzyl-3-[(1R)-1-(4-fluorophenyl)ethyl]-5-[6-(1H-pyrazol-5-yl)-1H-benzimidazol-2-yl]-1,3-oxazolidine-2,4-dione?
The InChIKey is GUBRAVHQGKLPME-JYRCXFKTSA-N. The full InChI is InChI=1S/C28H22FN5O3/c1-17(19-7-10-21(29)11-8-19)34-26(35)28(37-27(34)36,16-18-5-3-2-4-6-18)25-31-23-12-9-20(15-24(23)32-25)22-13-14-30-33-22/h2-15,17H,16H2,1H3,(H,30,33)(H,31,32)/t17-,28-/m1/s1.
What are the key properties of (5R)-5-benzyl-3-[(1R)-1-(4-fluorophenyl)ethyl]-5-[6-(1H-pyrazol-5-yl)-1H-benzimidazol-2-yl]-1,3-oxazolidine-2,4-dione?
(5R)-5-benzyl-3-[(1R)-1-(4-fluorophenyl)ethyl]-5-[6-(1H-pyrazol-5-yl)-1H-benzimidazol-2-yl]-1,3-oxazolidine-2,4-dione has a molecular weight of 495.51 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-benzyl-3-[(1R)-1-(4-fluorophenyl)ethyl]-5-[6-(1H-pyrazol-5-yl)-1H-benzimidazol-2-yl]-1,3-oxazolidine-2,4-dione is sourced from PubChem (CID 71550244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).