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

C21H17F2N5O2 — CID 86279417

IUPAC2-[(4S)-3-(3H-benzimidazol-5-yl)-2-oxo-1,3-oxazolidin-4-yl]-5-(3,3-difluoropyrrolidin-1-yl)benzonitrile
SMILESN#Cc1cc(N2CCC(F)(F)C2)ccc1[C@H]1COC(=O)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C21H17F2N5O2/c22-21(23)5-6-27(11-21)14-1-3-16(13(7-14)9-24)19-10-30-20(29)28(19)15-2-4-17-18(8-15)26-12-25-17/h1-4,7-8,12,19H,5-6,10-11H2,(H,25,26)/t19-/m1/s1
InChIKeyWSWSSNBLBWZRHR-LJQANCHMSA-N
MW409.40 g/mol
LogP3.98
Rot. Bonds3

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

2-[(4S)-3-(3H-benzimidazol-5-yl)-2-oxo-1,3-oxazolidin-4-yl]-5-(3,3-difluoropyrrolidin-1-yl)benzonitrile (PubChem CID 86279417) has the molecular formula C21H17F2N5O2 and a molecular weight of 409.40 g/mol. Its IUPAC name is 2-[(4S)-3-(3H-benzimidazol-5-yl)-2-oxo-1,3-oxazolidin-4-yl]-5-(3,3-difluoropyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-[(4S)-3-(3H-benzimidazol-5-yl)-2-oxo-1,3-oxazolidin-4-yl]-5-(3,3-difluoropyrrolidin-1-yl)benzonitrile
PubChem CID86279417
Molecular FormulaC21H17F2N5O2
Molecular Weight409.40 g/mol
Exact Mass409.14
IUPAC Name2-[(4S)-3-(3H-benzimidazol-5-yl)-2-oxo-1,3-oxazolidin-4-yl]-5-(3,3-difluoropyrrolidin-1-yl)benzonitrile
SMILESN#Cc1cc(N2CCC(F)(F)C2)ccc1[C@H]1COC(=O)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C21H17F2N5O2/c22-21(23)5-6-27(11-21)14-1-3-16(13(7-14)9-24)19-10-30-20(29)28(19)15-2-4-17-18(8-15)26-12-25-17/h1-4,7-8,12,19H,5-6,10-11H2,(H,25,26)/t19-/m1/s1
InChIKeyWSWSSNBLBWZRHR-LJQANCHMSA-N
XLogP3.98
TPSA85.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 53.98
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-(3,3-difluoropyrrolidin-1-yl)benzonitrile?
The IUPAC name of 2-[(4S)-3-(3H-benzimidazol-5-yl)-2-oxo-1,3-oxazolidin-4-yl]-5-(3,3-difluoropyrrolidin-1-yl)benzonitrile (CID 86279417) is 2-[(4S)-3-(3H-benzimidazol-5-yl)-2-oxo-1,3-oxazolidin-4-yl]-5-(3,3-difluoropyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 2-[(4S)-3-(3H-benzimidazol-5-yl)-2-oxo-1,3-oxazolidin-4-yl]-5-(3,3-difluoropyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 2-[(4S)-3-(3H-benzimidazol-5-yl)-2-oxo-1,3-oxazolidin-4-yl]-5-(3,3-difluoropyrrolidin-1-yl)benzonitrile is N#Cc1cc(N2CCC(F)(F)C2)ccc1[C@H]1COC(=O)N1c1ccc2nc[nH]c2c1.
What is the InChIKey of 2-[(4S)-3-(3H-benzimidazol-5-yl)-2-oxo-1,3-oxazolidin-4-yl]-5-(3,3-difluoropyrrolidin-1-yl)benzonitrile?
The InChIKey is WSWSSNBLBWZRHR-LJQANCHMSA-N. The full InChI is InChI=1S/C21H17F2N5O2/c22-21(23)5-6-27(11-21)14-1-3-16(13(7-14)9-24)19-10-30-20(29)28(19)15-2-4-17-18(8-15)26-12-25-17/h1-4,7-8,12,19H,5-6,10-11H2,(H,25,26)/t19-/m1/s1.
What are the key properties of 2-[(4S)-3-(3H-benzimidazol-5-yl)-2-oxo-1,3-oxazolidin-4-yl]-5-(3,3-difluoropyrrolidin-1-yl)benzonitrile?
2-[(4S)-3-(3H-benzimidazol-5-yl)-2-oxo-1,3-oxazolidin-4-yl]-5-(3,3-difluoropyrrolidin-1-yl)benzonitrile has a molecular weight of 409.40 g/mol, XLogP of 3.98, 3 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-(3,3-difluoropyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 86279417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).