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

C20H17F3N4O2 — CID 86279354

IUPAC(4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]-1,3-oxazolidin-2-one
SMILESO=C1OC[C@H](c2ccc(N3CCC(F)(F)C3)cc2F)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C20H17F3N4O2/c21-15-7-12(26-6-5-20(22,23)10-26)1-3-14(15)18-9-29-19(28)27(18)13-2-4-16-17(8-13)25-11-24-16/h1-4,7-8,11,18H,5-6,9-10H2,(H,24,25)/t18-/m1/s1
InChIKeyODWAAYRHHOLIHU-GOSISDBHSA-N
MW402.38 g/mol
LogP4.25
Rot. Bonds3

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

(4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]-1,3-oxazolidin-2-one (PubChem CID 86279354) has the molecular formula C20H17F3N4O2 and a molecular weight of 402.38 g/mol. Its IUPAC name is (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]-1,3-oxazolidin-2-one
PubChem CID86279354
Molecular FormulaC20H17F3N4O2
Molecular Weight402.38 g/mol
Exact Mass402.13
IUPAC Name(4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]-1,3-oxazolidin-2-one
SMILESO=C1OC[C@H](c2ccc(N3CCC(F)(F)C3)cc2F)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C20H17F3N4O2/c21-15-7-12(26-6-5-20(22,23)10-26)1-3-14(15)18-9-29-19(28)27(18)13-2-4-16-17(8-13)25-11-24-16/h1-4,7-8,11,18H,5-6,9-10H2,(H,24,25)/t18-/m1/s1
InChIKeyODWAAYRHHOLIHU-GOSISDBHSA-N
XLogP4.25
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.38
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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)-2-fluorophenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]-1,3-oxazolidin-2-one (CID 86279354) is (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]-1,3-oxazolidin-2-one is O=C1OC[C@H](c2ccc(N3CCC(F)(F)C3)cc2F)N1c1ccc2nc[nH]c2c1.
What is the InChIKey of (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]-1,3-oxazolidin-2-one?
The InChIKey is ODWAAYRHHOLIHU-GOSISDBHSA-N. The full InChI is InChI=1S/C20H17F3N4O2/c21-15-7-12(26-6-5-20(22,23)10-26)1-3-14(15)18-9-29-19(28)27(18)13-2-4-16-17(8-13)25-11-24-16/h1-4,7-8,11,18H,5-6,9-10H2,(H,24,25)/t18-/m1/s1.
What are the key properties of (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]-1,3-oxazolidin-2-one?
(4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropyrrolidin-1-yl)-2-fluorophenyl]-1,3-oxazolidin-2-one has a molecular weight of 402.38 g/mol, XLogP of 4.25, 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)-2-fluorophenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 86279354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).