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

C20H18F3N3O3 — CID 86279225

IUPAC(4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluorobutoxy)-2-fluorophenyl]-1,3-oxazolidin-2-one
SMILESCC(F)(F)CCOc1ccc([C@H]2COC(=O)N2c2ccc3nc[nH]c3c2)c(F)c1
InChIInChI=1S/C20H18F3N3O3/c1-20(22,23)6-7-28-13-3-4-14(15(21)9-13)18-10-29-19(27)26(18)12-2-5-16-17(8-12)25-11-24-16/h2-5,8-9,11,18H,6-7,10H2,1H3,(H,24,25)/t18-/m1/s1
InChIKeyQLHIBJNSYFTSAT-GOSISDBHSA-N
MW405.38 g/mol
LogP4.82
Rot. Bonds6

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

(4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluorobutoxy)-2-fluorophenyl]-1,3-oxazolidin-2-one (PubChem CID 86279225) has the molecular formula C20H18F3N3O3 and a molecular weight of 405.38 g/mol. Its IUPAC name is (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluorobutoxy)-2-fluorophenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluorobutoxy)-2-fluorophenyl]-1,3-oxazolidin-2-one
PubChem CID86279225
Molecular FormulaC20H18F3N3O3
Molecular Weight405.38 g/mol
Exact Mass405.13
IUPAC Name(4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluorobutoxy)-2-fluorophenyl]-1,3-oxazolidin-2-one
SMILESCC(F)(F)CCOc1ccc([C@H]2COC(=O)N2c2ccc3nc[nH]c3c2)c(F)c1
InChIInChI=1S/C20H18F3N3O3/c1-20(22,23)6-7-28-13-3-4-14(15(21)9-13)18-10-29-19(27)26(18)12-2-5-16-17(8-12)25-11-24-16/h2-5,8-9,11,18H,6-7,10H2,1H3,(H,24,25)/t18-/m1/s1
InChIKeyQLHIBJNSYFTSAT-GOSISDBHSA-N
XLogP4.82
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Varoglutamstat
CID 51030870
N-(2-(pyrrolidin-1-yl)-1H-benzo[d]imidazol-6-yl)-2-(4-(trifluoromethyl)phenoxy)acetamide
CID 11153928
N-(2-(isopropylamino)-1-methyl-1H-benzo[d]imidazol-6-yl)-2-(4-(trifluoromethyl)phenoxy)acetamide
CID 11188955
N-(1-methyl-2-(pyrrolidin-1-yl)-1H-benzo[d]imidazol-6-yl)-2-(4-(trifluoromethyl)phenoxy)acetamide
CID 11281523
N-(2-((2-(dimethylamino)ethyl)(methyl)amino)-1-methyl-1H-benzo[d]imidazol-6-yl)-2-(4-(trifluoromethyl)phenoxy)acetamide
CID 16665072
N-(4-ethoxybenzyl)-1-(4-methoxyphenyl)-1H-benzimidazol-5-amine
CID 1122998
N-(6-(2-(3-(2-(pyrrolidin-2-ylmethoxy)-5-(trifluoromethyl)phenyl)ureido)ethyl)-1H-benzo[d]imidazol-2-yl)acetamide
CID 11477628
1-(2-(4-ethoxybenzyl)-1-(cyclopropylmethyl)-1H-benzo[d]imidazol-5-yl)-3-isopropyl-1-methylurea
CID 22181403
1-(1h-Benzimidazol-6-yl)-5-(4-propoxyphenyl)imidazolidine-2,4-dione
CID 46174642
1-(1H-benzo(d)imidazol-5-yl)-5-(4-propoxyphenyl)imidazolidin-2-one
CID 51030868
Unii-OG7W8H4D1E
CID 51030869
N-[3-[[6-(4-methoxyphenyl)-7H-purin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
CID 57403897

Frequently Asked Questions

What is the IUPAC name of (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluorobutoxy)-2-fluorophenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluorobutoxy)-2-fluorophenyl]-1,3-oxazolidin-2-one (CID 86279225) is (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluorobutoxy)-2-fluorophenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluorobutoxy)-2-fluorophenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluorobutoxy)-2-fluorophenyl]-1,3-oxazolidin-2-one is CC(F)(F)CCOc1ccc([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-difluorobutoxy)-2-fluorophenyl]-1,3-oxazolidin-2-one?
The InChIKey is QLHIBJNSYFTSAT-GOSISDBHSA-N. The full InChI is InChI=1S/C20H18F3N3O3/c1-20(22,23)6-7-28-13-3-4-14(15(21)9-13)18-10-29-19(27)26(18)12-2-5-16-17(8-12)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-difluorobutoxy)-2-fluorophenyl]-1,3-oxazolidin-2-one?
(4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluorobutoxy)-2-fluorophenyl]-1,3-oxazolidin-2-one has a molecular weight of 405.38 g/mol, XLogP of 4.82, 6 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-difluorobutoxy)-2-fluorophenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 86279225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).