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

C20H16F4N4O2 — CID 86279357

IUPAC(4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropyrrolidin-1-yl)-2,3-difluorophenyl]-1,3-oxazolidin-2-one
SMILESO=C1OC[C@H](c2ccc(N3CCC(F)(F)C3)c(F)c2F)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C20H16F4N4O2/c21-17-12(2-4-15(18(17)22)27-6-5-20(23,24)9-27)16-8-30-19(29)28(16)11-1-3-13-14(7-11)26-10-25-13/h1-4,7,10,16H,5-6,8-9H2,(H,25,26)/t16-/m1/s1
InChIKeyVPHMHEXHCDZWPP-MRXNPFEDSA-N
MW420.37 g/mol
LogP4.38
Rot. Bonds3

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

(4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropyrrolidin-1-yl)-2,3-difluorophenyl]-1,3-oxazolidin-2-one (PubChem CID 86279357) has the molecular formula C20H16F4N4O2 and a molecular weight of 420.37 g/mol. Its IUPAC name is (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropyrrolidin-1-yl)-2,3-difluorophenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropyrrolidin-1-yl)-2,3-difluorophenyl]-1,3-oxazolidin-2-one
PubChem CID86279357
Molecular FormulaC20H16F4N4O2
Molecular Weight420.37 g/mol
Exact Mass420.12
IUPAC Name(4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropyrrolidin-1-yl)-2,3-difluorophenyl]-1,3-oxazolidin-2-one
SMILESO=C1OC[C@H](c2ccc(N3CCC(F)(F)C3)c(F)c2F)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C20H16F4N4O2/c21-17-12(2-4-15(18(17)22)27-6-5-20(23,24)9-27)16-8-30-19(29)28(16)11-1-3-13-14(7-11)26-10-25-13/h1-4,7,10,16H,5-6,8-9H2,(H,25,26)/t16-/m1/s1
InChIKeyVPHMHEXHCDZWPP-MRXNPFEDSA-N
XLogP4.38
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.37
LogP ≤ 54.38
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)-2,3-difluorophenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropyrrolidin-1-yl)-2,3-difluorophenyl]-1,3-oxazolidin-2-one (CID 86279357) is (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropyrrolidin-1-yl)-2,3-difluorophenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropyrrolidin-1-yl)-2,3-difluorophenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropyrrolidin-1-yl)-2,3-difluorophenyl]-1,3-oxazolidin-2-one is O=C1OC[C@H](c2ccc(N3CCC(F)(F)C3)c(F)c2F)N1c1ccc2nc[nH]c2c1.
What is the InChIKey of (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropyrrolidin-1-yl)-2,3-difluorophenyl]-1,3-oxazolidin-2-one?
The InChIKey is VPHMHEXHCDZWPP-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H16F4N4O2/c21-17-12(2-4-15(18(17)22)27-6-5-20(23,24)9-27)16-8-30-19(29)28(16)11-1-3-13-14(7-11)26-10-25-13/h1-4,7,10,16H,5-6,8-9H2,(H,25,26)/t16-/m1/s1.
What are the key properties of (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropyrrolidin-1-yl)-2,3-difluorophenyl]-1,3-oxazolidin-2-one?
(4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropyrrolidin-1-yl)-2,3-difluorophenyl]-1,3-oxazolidin-2-one has a molecular weight of 420.37 g/mol, XLogP of 4.38, 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)-2,3-difluorophenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 86279357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).