4-benzyl-3-[2-[3-[(3,5-difluorophenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoyl]-1,3-oxazolidin-2-one

C36H32F5NO4 — CID 67266529

IUPAC4-benzyl-3-[2-[3-[(3,5-difluorophenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoyl]-1,3-oxazolidin-2-one
SMILESCC(C)CC(C(=O)N1C(=O)OCC1Cc1ccccc1)c1cc(OCc2cc(F)cc(F)c2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C36H32F5NO4/c1-22(2)12-33(34(43)42-31(21-46-35(42)44)15-23-6-4-3-5-7-23)27-16-26(25-8-10-28(11-9-25)36(39,40)41)17-32(18-27)45-20-24-13-29(37)19-30(38)14-24/h3-11,13-14,16-19,22,31,33H,12,15,20-21H2,1-2H3
InChIKeyWHEPHHPAHOECGU-UHFFFAOYSA-N
MW637.65 g/mol
LogP8.95
Rot. Bonds10

About 4-benzyl-3-[2-[3-[(3,5-difluorophenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoyl]-1,3-oxazolidin-2-one

4-benzyl-3-[2-[3-[(3,5-difluorophenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoyl]-1,3-oxazolidin-2-one (PubChem CID 67266529) has the molecular formula C36H32F5NO4 and a molecular weight of 637.65 g/mol. Its IUPAC name is 4-benzyl-3-[2-[3-[(3,5-difluorophenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-benzyl-3-[2-[3-[(3,5-difluorophenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoyl]-1,3-oxazolidin-2-one
PubChem CID67266529
Molecular FormulaC36H32F5NO4
Molecular Weight637.65 g/mol
Exact Mass637.23
IUPAC Name4-benzyl-3-[2-[3-[(3,5-difluorophenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoyl]-1,3-oxazolidin-2-one
SMILESCC(C)CC(C(=O)N1C(=O)OCC1Cc1ccccc1)c1cc(OCc2cc(F)cc(F)c2)cc(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C36H32F5NO4/c1-22(2)12-33(34(43)42-31(21-46-35(42)44)15-23-6-4-3-5-7-23)27-16-26(25-8-10-28(11-9-25)36(39,40)41)17-32(18-27)45-20-24-13-29(37)19-30(38)14-24/h3-11,13-14,16-19,22,31,33H,12,15,20-21H2,1-2H3
InChIKeyWHEPHHPAHOECGU-UHFFFAOYSA-N
XLogP8.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.65
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-benzyl-3-[4-methyl-2-[3-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]phenyl]pent-4-enoyl]-1,3-oxazolidin-2-one
CID 66698264
(4S)-4-benzyl-3-[(2S)-2-[3-(4-iodophenyl)-5-phenylmethoxyphenyl]-4-methylpent-4-enoyl]-1,3-oxazolidin-2-one
CID 143568224
(4S)-3-[(2S,3R)-2-amino-3-(3,5-difluorophenyl)-4,4,4-trifluorobutanoyl]-4-benzyl-1,3-oxazolidin-2-one
CID 25205015
ethyl (3S)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2,2-difluoro-3-methyl-4-oxobutanoate
CID 11024666
(4S)-4-benzyl-3-[2-(3-phenyl-5-phenylmethoxyphenyl)acetyl]-1,3-oxazolidin-2-one;ethane
CID 91171300
ethyl 2-[3-phenylmethoxy-5-[4-(trifluoromethyl)phenyl]phenyl]pentanoate
CID 24771799
(4R)-4-benzyl-3-[(2S)-2,3,3-trimethylbutanoyl]-1,3-oxazolidin-2-one
CID 118941522
1-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-2-(2-methylpropyl)butane-1,3-dione
CID 22894172
(4R)-4-benzyl-3-[(2S)-3-fluoro-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 129274259
4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-3-[(2,6-dimethyl-4-phenylmethoxyphenyl)methyl]-4-oxobutanal
CID 87353998
4-benzyl-3-[(2S)-3-[4-hydroxy-3-(trifluoromethyl)phenyl]-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 162562883
(2R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methylbutane-1,3-dione
CID 102120797

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-3-[2-[3-[(3,5-difluorophenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of 4-benzyl-3-[2-[3-[(3,5-difluorophenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoyl]-1,3-oxazolidin-2-one (CID 67266529) is 4-benzyl-3-[2-[3-[(3,5-difluorophenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-benzyl-3-[2-[3-[(3,5-difluorophenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 4-benzyl-3-[2-[3-[(3,5-difluorophenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoyl]-1,3-oxazolidin-2-one is CC(C)CC(C(=O)N1C(=O)OCC1Cc1ccccc1)c1cc(OCc2cc(F)cc(F)c2)cc(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 4-benzyl-3-[2-[3-[(3,5-difluorophenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoyl]-1,3-oxazolidin-2-one?
The InChIKey is WHEPHHPAHOECGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F5NO4/c1-22(2)12-33(34(43)42-31(21-46-35(42)44)15-23-6-4-3-5-7-23)27-16-26(25-8-10-28(11-9-25)36(39,40)41)17-32(18-27)45-20-24-13-29(37)19-30(38)14-24/h3-11,13-14,16-19,22,31,33H,12,15,20-21H2,1-2H3.
What are the key properties of 4-benzyl-3-[2-[3-[(3,5-difluorophenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoyl]-1,3-oxazolidin-2-one?
4-benzyl-3-[2-[3-[(3,5-difluorophenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoyl]-1,3-oxazolidin-2-one has a molecular weight of 637.65 g/mol, XLogP of 8.95, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-[2-[3-[(3,5-difluorophenyl)methoxy]-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 67266529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).