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

C19H16F3N3O3 — CID 86279226

IUPAC(4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropropoxy)-2-fluorophenyl]-1,3-oxazolidin-2-one
SMILESO=C1OC[C@H](c2ccc(OCCC(F)F)cc2F)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C19H16F3N3O3/c20-14-8-12(27-6-5-18(21)22)2-3-13(14)17-9-28-19(26)25(17)11-1-4-15-16(7-11)24-10-23-15/h1-4,7-8,10,17-18H,5-6,9H2,(H,23,24)/t17-/m1/s1
InChIKeyYTBQCGQXGZPQJH-QGZVFWFLSA-N
MW391.35 g/mol
LogP4.43
Rot. Bonds6

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

(4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropropoxy)-2-fluorophenyl]-1,3-oxazolidin-2-one (PubChem CID 86279226) has the molecular formula C19H16F3N3O3 and a molecular weight of 391.35 g/mol. Its IUPAC name is (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropropoxy)-2-fluorophenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropropoxy)-2-fluorophenyl]-1,3-oxazolidin-2-one
PubChem CID86279226
Molecular FormulaC19H16F3N3O3
Molecular Weight391.35 g/mol
Exact Mass391.11
IUPAC Name(4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropropoxy)-2-fluorophenyl]-1,3-oxazolidin-2-one
SMILESO=C1OC[C@H](c2ccc(OCCC(F)F)cc2F)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C19H16F3N3O3/c20-14-8-12(27-6-5-18(21)22)2-3-13(14)17-9-28-19(26)25(17)11-1-4-15-16(7-11)24-10-23-15/h1-4,7-8,10,17-18H,5-6,9H2,(H,23,24)/t17-/m1/s1
InChIKeyYTBQCGQXGZPQJH-QGZVFWFLSA-N
XLogP4.43
TPSA67.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 54.43
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-(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
Qpctl-IN-1
CID 138503585

Frequently Asked Questions

What is the IUPAC name of (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropropoxy)-2-fluorophenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropropoxy)-2-fluorophenyl]-1,3-oxazolidin-2-one (CID 86279226) is (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropropoxy)-2-fluorophenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropropoxy)-2-fluorophenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropropoxy)-2-fluorophenyl]-1,3-oxazolidin-2-one is O=C1OC[C@H](c2ccc(OCCC(F)F)cc2F)N1c1ccc2nc[nH]c2c1.
What is the InChIKey of (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropropoxy)-2-fluorophenyl]-1,3-oxazolidin-2-one?
The InChIKey is YTBQCGQXGZPQJH-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H16F3N3O3/c20-14-8-12(27-6-5-18(21)22)2-3-13(14)17-9-28-19(26)25(17)11-1-4-15-16(7-11)24-10-23-15/h1-4,7-8,10,17-18H,5-6,9H2,(H,23,24)/t17-/m1/s1.
What are the key properties of (4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropropoxy)-2-fluorophenyl]-1,3-oxazolidin-2-one?
(4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropropoxy)-2-fluorophenyl]-1,3-oxazolidin-2-one has a molecular weight of 391.35 g/mol, XLogP of 4.43, 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-difluoropropoxy)-2-fluorophenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 86279226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).