3-[(3S)-2-[4-[5-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-fluorophenoxy]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile

C28H27F2N3O6 — CID 172582808

IUPAC3-[(3S)-2-[4-[5-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-fluorophenoxy]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile
SMILESCC1(C)OC(=O)N(c2ccc(F)c(OC3CCC(C(=O)N4OCC[C@H]4c4cc(F)cc(C#N)c4)CC3)c2)C1=O
InChIInChI=1S/C28H27F2N3O6/c1-28(2)26(35)32(27(36)39-28)20-5-8-22(30)24(14-20)38-21-6-3-17(4-7-21)25(34)33-23(9-10-37-33)18-11-16(15-31)12-19(29)13-18/h5,8,11-14,17,21,23H,3-4,6-7,9-10H2,1-2H3/t17?,21?,23-/m0/s1
InChIKeyVDSCBJIJYQLXJK-WJXHAUQLSA-N
MW539.54 g/mol
LogP4.94
Rot. Bonds5

About 3-[(3S)-2-[4-[5-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-fluorophenoxy]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile

3-[(3S)-2-[4-[5-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-fluorophenoxy]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile (PubChem CID 172582808) has the molecular formula C28H27F2N3O6 and a molecular weight of 539.54 g/mol. Its IUPAC name is 3-[(3S)-2-[4-[5-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-fluorophenoxy]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(3S)-2-[4-[5-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-fluorophenoxy]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile
PubChem CID172582808
Molecular FormulaC28H27F2N3O6
Molecular Weight539.54 g/mol
Exact Mass539.19
IUPAC Name3-[(3S)-2-[4-[5-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-fluorophenoxy]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile
SMILESCC1(C)OC(=O)N(c2ccc(F)c(OC3CCC(C(=O)N4OCC[C@H]4c4cc(F)cc(C#N)c4)CC3)c2)C1=O
InChIInChI=1S/C28H27F2N3O6/c1-28(2)26(35)32(27(36)39-28)20-5-8-22(30)24(14-20)38-21-6-3-17(4-7-21)25(34)33-23(9-10-37-33)18-11-16(15-31)12-19(29)13-18/h5,8,11-14,17,21,23H,3-4,6-7,9-10H2,1-2H3/t17?,21?,23-/m0/s1
InChIKeyVDSCBJIJYQLXJK-WJXHAUQLSA-N
XLogP4.94
TPSA109.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.54
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[(3S)-2-[4-[5-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-fluorophenoxy]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile with MolForge

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Related Compounds

3-[2-(cyclohexanecarbonyl)-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile
CID 172582946
3-[(3S)-2-[4-(aminomethyl)cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile;hydrochloride
CID 172582814
3-fluoro-5-[(3S)-2-[4-[(5-fluoroindazol-2-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile
CID 172581829
3-fluoro-5-[(3S)-2-[1-(5-fluoro-6-methoxypyrimidin-4-yl)piperidine-4-carbonyl]-1,2-oxazolidin-3-yl]benzonitrile
CID 170957536
3-fluoro-5-[(3S)-2-[4-[(3-methylindazol-2-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile
CID 172581608
3-fluoro-5-[(3S)-2-[4-[(5-methoxypyrrolo[3,2-b]pyridin-1-yl)methyl]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile
CID 172582101
3-[[4-[(3S)-3-(3-cyano-5-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-5-fluoro-N-methylbenzamide
CID 172582002
1-[[4-[(3S)-3-(3-cyano-5-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-6-fluoroindazole-5-carbonitrile
CID 172581754
5-[[4-[(3S)-3-(3,5-difluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methoxy]-2-fluorobenzonitrile
CID 172582777
1-[[4-[(3S)-3-(3-cyano-5-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-6-fluorobenzimidazole-5-carboxamide
CID 172581708
1-[[4-[(3S)-3-(3-cyano-5-fluorophenyl)-1,2-oxazolidine-2-carbonyl]cyclohexyl]methyl]-4-fluoro-3-methylindazole-6-carboxamide
CID 172581928
3-fluoro-5-[2-[3-(5-methylindazol-2-yl)cyclobutanecarbonyl]-1,2-oxazolidin-3-yl]benzonitrile
CID 172582972

Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-2-[4-[5-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-fluorophenoxy]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile?
The IUPAC name of 3-[(3S)-2-[4-[5-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-fluorophenoxy]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile (CID 172582808) is 3-[(3S)-2-[4-[5-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-fluorophenoxy]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[(3S)-2-[4-[5-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-fluorophenoxy]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[(3S)-2-[4-[5-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-fluorophenoxy]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile is CC1(C)OC(=O)N(c2ccc(F)c(OC3CCC(C(=O)N4OCC[C@H]4c4cc(F)cc(C#N)c4)CC3)c2)C1=O.
What is the InChIKey of 3-[(3S)-2-[4-[5-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-fluorophenoxy]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile?
The InChIKey is VDSCBJIJYQLXJK-WJXHAUQLSA-N. The full InChI is InChI=1S/C28H27F2N3O6/c1-28(2)26(35)32(27(36)39-28)20-5-8-22(30)24(14-20)38-21-6-3-17(4-7-21)25(34)33-23(9-10-37-33)18-11-16(15-31)12-19(29)13-18/h5,8,11-14,17,21,23H,3-4,6-7,9-10H2,1-2H3/t17?,21?,23-/m0/s1.
What are the key properties of 3-[(3S)-2-[4-[5-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-fluorophenoxy]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile?
3-[(3S)-2-[4-[5-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-fluorophenoxy]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile has a molecular weight of 539.54 g/mol, XLogP of 4.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-2-[4-[5-(5,5-dimethyl-2,4-dioxo-1,3-oxazolidin-3-yl)-2-fluorophenoxy]cyclohexanecarbonyl]-1,2-oxazolidin-3-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 172582808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).