2-[(4S)-3-(3H-benzimidazol-5-yl)-2-oxo-1,3-oxazolidin-4-yl]-5-(2,2-difluoropropoxy)benzonitrile

C20H16F2N4O3 — CID 86279352

IUPAC2-[(4S)-3-(3H-benzimidazol-5-yl)-2-oxo-1,3-oxazolidin-4-yl]-5-(2,2-difluoropropoxy)benzonitrile
SMILESCC(F)(F)COc1ccc([C@H]2COC(=O)N2c2ccc3nc[nH]c3c2)c(C#N)c1
InChIInChI=1S/C20H16F2N4O3/c1-20(21,22)10-29-14-3-4-15(12(6-14)8-23)18-9-28-19(27)26(18)13-2-5-16-17(7-13)25-11-24-16/h2-7,11,18H,9-10H2,1H3,(H,24,25)/t18-/m1/s1
InChIKeyADWVYAORSFVXNM-GOSISDBHSA-N
MW398.37 g/mol
LogP4.17
Rot. Bonds5

About 2-[(4S)-3-(3H-benzimidazol-5-yl)-2-oxo-1,3-oxazolidin-4-yl]-5-(2,2-difluoropropoxy)benzonitrile

2-[(4S)-3-(3H-benzimidazol-5-yl)-2-oxo-1,3-oxazolidin-4-yl]-5-(2,2-difluoropropoxy)benzonitrile (PubChem CID 86279352) has the molecular formula C20H16F2N4O3 and a molecular weight of 398.37 g/mol. Its IUPAC name is 2-[(4S)-3-(3H-benzimidazol-5-yl)-2-oxo-1,3-oxazolidin-4-yl]-5-(2,2-difluoropropoxy)benzonitrile.

Molecular Properties

Compound Name2-[(4S)-3-(3H-benzimidazol-5-yl)-2-oxo-1,3-oxazolidin-4-yl]-5-(2,2-difluoropropoxy)benzonitrile
PubChem CID86279352
Molecular FormulaC20H16F2N4O3
Molecular Weight398.37 g/mol
Exact Mass398.12
IUPAC Name2-[(4S)-3-(3H-benzimidazol-5-yl)-2-oxo-1,3-oxazolidin-4-yl]-5-(2,2-difluoropropoxy)benzonitrile
SMILESCC(F)(F)COc1ccc([C@H]2COC(=O)N2c2ccc3nc[nH]c3c2)c(C#N)c1
InChIInChI=1S/C20H16F2N4O3/c1-20(21,22)10-29-14-3-4-15(12(6-14)8-23)18-9-28-19(27)26(18)13-2-5-16-17(7-13)25-11-24-16/h2-7,11,18H,9-10H2,1H3,(H,24,25)/t18-/m1/s1
InChIKeyADWVYAORSFVXNM-GOSISDBHSA-N
XLogP4.17
TPSA91.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-3-(3H-benzimidazol-5-yl)-2-oxo-1,3-oxazolidin-4-yl]-5-(2,2-difluoropropoxy)benzonitrile?
The IUPAC name of 2-[(4S)-3-(3H-benzimidazol-5-yl)-2-oxo-1,3-oxazolidin-4-yl]-5-(2,2-difluoropropoxy)benzonitrile (CID 86279352) is 2-[(4S)-3-(3H-benzimidazol-5-yl)-2-oxo-1,3-oxazolidin-4-yl]-5-(2,2-difluoropropoxy)benzonitrile.
What is the SMILES notation for 2-[(4S)-3-(3H-benzimidazol-5-yl)-2-oxo-1,3-oxazolidin-4-yl]-5-(2,2-difluoropropoxy)benzonitrile?
The canonical SMILES for 2-[(4S)-3-(3H-benzimidazol-5-yl)-2-oxo-1,3-oxazolidin-4-yl]-5-(2,2-difluoropropoxy)benzonitrile is CC(F)(F)COc1ccc([C@H]2COC(=O)N2c2ccc3nc[nH]c3c2)c(C#N)c1.
What is the InChIKey of 2-[(4S)-3-(3H-benzimidazol-5-yl)-2-oxo-1,3-oxazolidin-4-yl]-5-(2,2-difluoropropoxy)benzonitrile?
The InChIKey is ADWVYAORSFVXNM-GOSISDBHSA-N. The full InChI is InChI=1S/C20H16F2N4O3/c1-20(21,22)10-29-14-3-4-15(12(6-14)8-23)18-9-28-19(27)26(18)13-2-5-16-17(7-13)25-11-24-16/h2-7,11,18H,9-10H2,1H3,(H,24,25)/t18-/m1/s1.
What are the key properties of 2-[(4S)-3-(3H-benzimidazol-5-yl)-2-oxo-1,3-oxazolidin-4-yl]-5-(2,2-difluoropropoxy)benzonitrile?
2-[(4S)-3-(3H-benzimidazol-5-yl)-2-oxo-1,3-oxazolidin-4-yl]-5-(2,2-difluoropropoxy)benzonitrile has a molecular weight of 398.37 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4S)-3-(3H-benzimidazol-5-yl)-2-oxo-1,3-oxazolidin-4-yl]-5-(2,2-difluoropropoxy)benzonitrile is sourced from PubChem (CID 86279352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).