3-(3H-benzimidazol-5-yl)-4-[2-fluoro-4-[4-(trifluoromethyl)cyclooctyl]phenyl]-1,3-oxazolidin-2-one

C25H25F4N3O2 — CID 172563059

IUPAC3-(3H-benzimidazol-5-yl)-4-[2-fluoro-4-[4-(trifluoromethyl)cyclooctyl]phenyl]-1,3-oxazolidin-2-one
SMILESO=C1OCC(c2ccc(C3CCCCC(C(F)(F)F)CC3)cc2F)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C25H25F4N3O2/c26-20-11-16(15-3-1-2-4-17(7-5-15)25(27,28)29)6-9-19(20)23-13-34-24(33)32(23)18-8-10-21-22(12-18)31-14-30-21/h6,8-12,14-15,17,23H,1-5,7,13H2,(H,30,31)
InChIKeyFRTCQDMDMSUJEN-UHFFFAOYSA-N
MW475.49 g/mol
LogP7.02
Rot. Bonds3

About 3-(3H-benzimidazol-5-yl)-4-[2-fluoro-4-[4-(trifluoromethyl)cyclooctyl]phenyl]-1,3-oxazolidin-2-one

3-(3H-benzimidazol-5-yl)-4-[2-fluoro-4-[4-(trifluoromethyl)cyclooctyl]phenyl]-1,3-oxazolidin-2-one (PubChem CID 172563059) has the molecular formula C25H25F4N3O2 and a molecular weight of 475.49 g/mol. Its IUPAC name is 3-(3H-benzimidazol-5-yl)-4-[2-fluoro-4-[4-(trifluoromethyl)cyclooctyl]phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-(3H-benzimidazol-5-yl)-4-[2-fluoro-4-[4-(trifluoromethyl)cyclooctyl]phenyl]-1,3-oxazolidin-2-one
PubChem CID172563059
Molecular FormulaC25H25F4N3O2
Molecular Weight475.49 g/mol
Exact Mass475.19
IUPAC Name3-(3H-benzimidazol-5-yl)-4-[2-fluoro-4-[4-(trifluoromethyl)cyclooctyl]phenyl]-1,3-oxazolidin-2-one
SMILESO=C1OCC(c2ccc(C3CCCCC(C(F)(F)F)CC3)cc2F)N1c1ccc2nc[nH]c2c1
InChIInChI=1S/C25H25F4N3O2/c26-20-11-16(15-3-1-2-4-17(7-5-15)25(27,28)29)6-9-19(20)23-13-34-24(33)32(23)18-8-10-21-22(12-18)31-14-30-21/h6,8-12,14-15,17,23H,1-5,7,13H2,(H,30,31)
InChIKeyFRTCQDMDMSUJEN-UHFFFAOYSA-N
XLogP7.02
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.49
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3H-benzimidazol-5-yl)-4-[4-(4-hydroxycyclohexyl)phenyl]-1,3-oxazolidin-2-one
CID 58229114
(4S)-3-(3H-benzimidazol-5-yl)-4-[2-fluoro-4-[1-(trifluoromethyl)pyrazol-4-yl]phenyl]-1,3-oxazolidin-2-one
CID 172563095
3-(3H-benzimidazol-5-yl)-4-(4-chlorophenyl)-1,3-oxazolidin-2-one
CID 67036274
(4S)-3-(3H-benzimidazol-5-yl)-4-[4-[1-(difluoromethyl)pyrazol-4-yl]-2-fluorophenyl]-1,3-oxazolidin-2-one
CID 172563092
(4S)-3-(3H-benzimidazol-5-yl)-4-[2-fluoro-4-[1-(fluoromethyl)pyrazol-4-yl]phenyl]-1,3-oxazolidin-2-one
CID 172563086
(4S)-3-(3H-benzimidazol-5-yl)-4-[4-(4-phenylpiperazin-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 50939051
2-[(4S)-3-(3H-benzimidazol-5-yl)-2-oxo-1,3-oxazolidin-4-yl]-5-(2,2-difluoropropoxy)benzonitrile
CID 86279352
3-(3H-benzimidazol-5-yl)-4-(3-piperidin-1-ylphenyl)-1,3-oxazolidin-2-one
CID 67036307
3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropropoxy)-2,3-difluorophenyl]-1,3-oxazolidin-2-one
CID 118692963
(4S)-3-(3H-benzimidazol-5-yl)-4-[4-(3,3-difluoropyrrolidin-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 90436321
(4S)-3-(3H-benzimidazol-5-yl)-4-(3-morpholin-4-ylphenyl)-1,3-oxazolidin-2-one
CID 58229168
3-(3H-benzimidazol-5-yl)-4-[4-[4-(2-hydroxyethylamino)cyclohexyl]cyclohexa-1,3-dien-1-yl]-1,3-oxazolidin-2-one
CID 123749253

Frequently Asked Questions

What is the IUPAC name of 3-(3H-benzimidazol-5-yl)-4-[2-fluoro-4-[4-(trifluoromethyl)cyclooctyl]phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of 3-(3H-benzimidazol-5-yl)-4-[2-fluoro-4-[4-(trifluoromethyl)cyclooctyl]phenyl]-1,3-oxazolidin-2-one (CID 172563059) is 3-(3H-benzimidazol-5-yl)-4-[2-fluoro-4-[4-(trifluoromethyl)cyclooctyl]phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-(3H-benzimidazol-5-yl)-4-[2-fluoro-4-[4-(trifluoromethyl)cyclooctyl]phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 3-(3H-benzimidazol-5-yl)-4-[2-fluoro-4-[4-(trifluoromethyl)cyclooctyl]phenyl]-1,3-oxazolidin-2-one is O=C1OCC(c2ccc(C3CCCCC(C(F)(F)F)CC3)cc2F)N1c1ccc2nc[nH]c2c1.
What is the InChIKey of 3-(3H-benzimidazol-5-yl)-4-[2-fluoro-4-[4-(trifluoromethyl)cyclooctyl]phenyl]-1,3-oxazolidin-2-one?
The InChIKey is FRTCQDMDMSUJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F4N3O2/c26-20-11-16(15-3-1-2-4-17(7-5-15)25(27,28)29)6-9-19(20)23-13-34-24(33)32(23)18-8-10-21-22(12-18)31-14-30-21/h6,8-12,14-15,17,23H,1-5,7,13H2,(H,30,31).
What are the key properties of 3-(3H-benzimidazol-5-yl)-4-[2-fluoro-4-[4-(trifluoromethyl)cyclooctyl]phenyl]-1,3-oxazolidin-2-one?
3-(3H-benzimidazol-5-yl)-4-[2-fluoro-4-[4-(trifluoromethyl)cyclooctyl]phenyl]-1,3-oxazolidin-2-one has a molecular weight of 475.49 g/mol, XLogP of 7.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3H-benzimidazol-5-yl)-4-[2-fluoro-4-[4-(trifluoromethyl)cyclooctyl]phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 172563059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).