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

C20H18F3N3O2 — CID 86279484

IUPAC(4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluorobutyl)-2-fluorophenyl]-1,3-oxazolidin-2-one
SMILESCC(F)(F)CCc1ccc([C@H]2COC(=O)N2c2ccc3nc[nH]c3c2)c(F)c1
InChIInChI=1S/C20H18F3N3O2/c1-20(22,23)7-6-12-2-4-14(15(21)8-12)18-10-28-19(27)26(18)13-3-5-16-17(9-13)25-11-24-16/h2-5,8-9,11,18H,6-7,10H2,1H3,(H,24,25)/t18-/m1/s1
InChIKeyIJISGYYZQYCPNX-GOSISDBHSA-N
MW389.38 g/mol
LogP4.99
Rot. Bonds5

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

(4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluorobutyl)-2-fluorophenyl]-1,3-oxazolidin-2-one (PubChem CID 86279484) has the molecular formula C20H18F3N3O2 and a molecular weight of 389.38 g/mol. Its IUPAC name is (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluorobutyl)-2-fluorophenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluorobutyl)-2-fluorophenyl]-1,3-oxazolidin-2-one
PubChem CID86279484
Molecular FormulaC20H18F3N3O2
Molecular Weight389.38 g/mol
Exact Mass389.14
IUPAC Name(4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluorobutyl)-2-fluorophenyl]-1,3-oxazolidin-2-one
SMILESCC(F)(F)CCc1ccc([C@H]2COC(=O)N2c2ccc3nc[nH]c3c2)c(F)c1
InChIInChI=1S/C20H18F3N3O2/c1-20(22,23)7-6-12-2-4-14(15(21)8-12)18-10-28-19(27)26(18)13-3-5-16-17(9-13)25-11-24-16/h2-5,8-9,11,18H,6-7,10H2,1H3,(H,24,25)/t18-/m1/s1
InChIKeyIJISGYYZQYCPNX-GOSISDBHSA-N
XLogP4.99
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 54.99
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-fluorophenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluorobutyl)-2-fluorophenyl]-1,3-oxazolidin-2-one (CID 86279484) is (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluorobutyl)-2-fluorophenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluorobutyl)-2-fluorophenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluorobutyl)-2-fluorophenyl]-1,3-oxazolidin-2-one is CC(F)(F)CCc1ccc([C@H]2COC(=O)N2c2ccc3nc[nH]c3c2)c(F)c1.
What is the InChIKey of (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluorobutyl)-2-fluorophenyl]-1,3-oxazolidin-2-one?
The InChIKey is IJISGYYZQYCPNX-GOSISDBHSA-N. The full InChI is InChI=1S/C20H18F3N3O2/c1-20(22,23)7-6-12-2-4-14(15(21)8-12)18-10-28-19(27)26(18)13-3-5-16-17(9-13)25-11-24-16/h2-5,8-9,11,18H,6-7,10H2,1H3,(H,24,25)/t18-/m1/s1.
What are the key properties of (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluorobutyl)-2-fluorophenyl]-1,3-oxazolidin-2-one?
(4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluorobutyl)-2-fluorophenyl]-1,3-oxazolidin-2-one has a molecular weight of 389.38 g/mol, XLogP of 4.99, 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-fluorophenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 86279484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).