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

C20H18F2N4O2 — CID 90436321

IUPAC(4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-1,3-oxazolidin-2-one
SMILESO=C1OC[C@H](c2ccc(N3CCC(F)(F)C3)cc2)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C20H18F2N4O2/c21-20(22)7-8-25(11-20)14-3-1-13(2-4-14)18-10-28-19(27)26(18)15-5-6-16-17(9-15)24-12-23-16/h1-6,9,12,18H,7-8,10-11H2,(H,23,24)/t18-/m1/s1
InChIKeyWUQNHLWXYYGXAB-GOSISDBHSA-N
MW384.39 g/mol
LogP4.11
Rot. Bonds3

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

(4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 90436321) has the molecular formula C20H18F2N4O2 and a molecular weight of 384.39 g/mol. Its IUPAC name is (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-1,3-oxazolidin-2-one
PubChem CID90436321
Molecular FormulaC20H18F2N4O2
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Name(4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-1,3-oxazolidin-2-one
SMILESO=C1OC[C@H](c2ccc(N3CCC(F)(F)C3)cc2)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C20H18F2N4O2/c21-20(22)7-8-25(11-20)14-3-1-13(2-4-14)18-10-28-19(27)26(18)15-5-6-16-17(9-15)24-12-23-16/h1-6,9,12,18H,7-8,10-11H2,(H,23,24)/t18-/m1/s1
InChIKeyWUQNHLWXYYGXAB-GOSISDBHSA-N
XLogP4.11
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-1,3-oxazolidin-2-one (CID 90436321) is (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-1,3-oxazolidin-2-one is O=C1OC[C@H](c2ccc(N3CCC(F)(F)C3)cc2)N1c1ccc2nc[nH]c2c1.
What is the InChIKey of (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-1,3-oxazolidin-2-one?
The InChIKey is WUQNHLWXYYGXAB-GOSISDBHSA-N. The full InChI is InChI=1S/C20H18F2N4O2/c21-20(22)7-8-25(11-20)14-3-1-13(2-4-14)18-10-28-19(27)26(18)15-5-6-16-17(9-15)24-12-23-16/h1-6,9,12,18H,7-8,10-11H2,(H,23,24)/t18-/m1/s1.
What are the key properties of (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-1,3-oxazolidin-2-one?
(4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 384.39 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90436321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).