(4S,5R)-4-benzyl-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methyl-1,3-oxazolidin-2-one

C29H29F4NO3 — CID 11497211

IUPAC(4S,5R)-4-benzyl-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methyl-1,3-oxazolidin-2-one
SMILESCOc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](C)[C@@H]1Cc1ccccc1
InChIInChI=1S/C29H29F4NO3/c1-17(2)23-14-24(27(36-4)15-25(23)30)22-11-10-21(29(31,32)33)13-20(22)16-34-26(18(3)37-28(34)35)12-19-8-6-5-7-9-19/h5-11,13-15,17-18,26H,12,16H2,1-4H3/t18-,26+/m1/s1
InChIKeyPHJPHRQFZWBYKJ-DWXRJYCRSA-N
MW515.55 g/mol
LogP7.60
Rot. Bonds7

About (4S,5R)-4-benzyl-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methyl-1,3-oxazolidin-2-one

(4S,5R)-4-benzyl-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methyl-1,3-oxazolidin-2-one (PubChem CID 11497211) has the molecular formula C29H29F4NO3 and a molecular weight of 515.55 g/mol. Its IUPAC name is (4S,5R)-4-benzyl-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-4-benzyl-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methyl-1,3-oxazolidin-2-one
PubChem CID11497211
Molecular FormulaC29H29F4NO3
Molecular Weight515.55 g/mol
Exact Mass515.21
IUPAC Name(4S,5R)-4-benzyl-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methyl-1,3-oxazolidin-2-one
SMILESCOc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](C)[C@@H]1Cc1ccccc1
InChIInChI=1S/C29H29F4NO3/c1-17(2)23-14-24(27(36-4)15-25(23)30)22-11-10-21(29(31,32)33)13-20(22)16-34-26(18(3)37-28(34)35)12-19-8-6-5-7-9-19/h5-11,13-15,17-18,26H,12,16H2,1-4H3/t18-,26+/m1/s1
InChIKeyPHJPHRQFZWBYKJ-DWXRJYCRSA-N
XLogP7.60
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.55
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4S,5R)-4-benzyl-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methyl-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-benzyl-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-4-benzyl-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methyl-1,3-oxazolidin-2-one (CID 11497211) is (4S,5R)-4-benzyl-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-4-benzyl-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-4-benzyl-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methyl-1,3-oxazolidin-2-one is COc1cc(F)c(C(C)C)cc1-c1ccc(C(F)(F)F)cc1CN1C(=O)O[C@H](C)[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S,5R)-4-benzyl-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methyl-1,3-oxazolidin-2-one?
The InChIKey is PHJPHRQFZWBYKJ-DWXRJYCRSA-N. The full InChI is InChI=1S/C29H29F4NO3/c1-17(2)23-14-24(27(36-4)15-25(23)30)22-11-10-21(29(31,32)33)13-20(22)16-34-26(18(3)37-28(34)35)12-19-8-6-5-7-9-19/h5-11,13-15,17-18,26H,12,16H2,1-4H3/t18-,26+/m1/s1.
What are the key properties of (4S,5R)-4-benzyl-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methyl-1,3-oxazolidin-2-one?
(4S,5R)-4-benzyl-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methyl-1,3-oxazolidin-2-one has a molecular weight of 515.55 g/mol, XLogP of 7.60, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-benzyl-3-[[2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl]-5-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11497211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).