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

C20H17F4N3O2 — CID 86279421

IUPAC(4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluorobutyl)-2,3-difluorophenyl]-1,3-oxazolidin-2-one
SMILESCC(F)(F)CCc1ccc([C@H]2COC(=O)N2c2ccc3nc[nH]c3c2)c(F)c1F
InChIInChI=1S/C20H17F4N3O2/c1-20(23,24)7-6-11-2-4-13(18(22)17(11)21)16-9-29-19(28)27(16)12-3-5-14-15(8-12)26-10-25-14/h2-5,8,10,16H,6-7,9H2,1H3,(H,25,26)/t16-/m1/s1
InChIKeyZQXPUZCUWDUDCQ-MRXNPFEDSA-N
MW407.37 g/mol
LogP5.13
Rot. Bonds5

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

(4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluorobutyl)-2,3-difluorophenyl]-1,3-oxazolidin-2-one (PubChem CID 86279421) has the molecular formula C20H17F4N3O2 and a molecular weight of 407.37 g/mol. Its IUPAC name is (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluorobutyl)-2,3-difluorophenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluorobutyl)-2,3-difluorophenyl]-1,3-oxazolidin-2-one
PubChem CID86279421
Molecular FormulaC20H17F4N3O2
Molecular Weight407.37 g/mol
Exact Mass407.13
IUPAC Name(4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluorobutyl)-2,3-difluorophenyl]-1,3-oxazolidin-2-one
SMILESCC(F)(F)CCc1ccc([C@H]2COC(=O)N2c2ccc3nc[nH]c3c2)c(F)c1F
InChIInChI=1S/C20H17F4N3O2/c1-20(23,24)7-6-11-2-4-13(18(22)17(11)21)16-9-29-19(28)27(16)12-3-5-14-15(8-12)26-10-25-14/h2-5,8,10,16H,6-7,9H2,1H3,(H,25,26)/t16-/m1/s1
InChIKeyZQXPUZCUWDUDCQ-MRXNPFEDSA-N
XLogP5.13
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.37
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluorobutyl)-2,3-difluorophenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluorobutyl)-2,3-difluorophenyl]-1,3-oxazolidin-2-one (CID 86279421) is (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluorobutyl)-2,3-difluorophenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluorobutyl)-2,3-difluorophenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluorobutyl)-2,3-difluorophenyl]-1,3-oxazolidin-2-one is CC(F)(F)CCc1ccc([C@H]2COC(=O)N2c2ccc3nc[nH]c3c2)c(F)c1F.
What is the InChIKey of (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluorobutyl)-2,3-difluorophenyl]-1,3-oxazolidin-2-one?
The InChIKey is ZQXPUZCUWDUDCQ-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H17F4N3O2/c1-20(23,24)7-6-11-2-4-13(18(22)17(11)21)16-9-29-19(28)27(16)12-3-5-14-15(8-12)26-10-25-14/h2-5,8,10,16H,6-7,9H2,1H3,(H,25,26)/t16-/m1/s1.
What are the key properties of (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluorobutyl)-2,3-difluorophenyl]-1,3-oxazolidin-2-one?
(4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluorobutyl)-2,3-difluorophenyl]-1,3-oxazolidin-2-one has a molecular weight of 407.37 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluorobutyl)-2,3-difluorophenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 86279421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).