(4S,5R)-3-[[2-[2-fluoro-5-(2-methylphenyl)phenyl]-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one

C33H29F4NO2 — CID 58355936

IUPAC(4S,5R)-3-[[2-[2-fluoro-5-(2-methylphenyl)phenyl]-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
SMILESCc1cc([C@H]2OC(=O)N(Cc3cc(C)ccc3-c3cc(-c4ccccc4C)ccc3F)[C@H]2C)cc(C(F)(F)F)c1
InChIInChI=1S/C33H29F4NO2/c1-19-9-11-28(29-17-23(10-12-30(29)34)27-8-6-5-7-21(27)3)25(13-19)18-38-22(4)31(40-32(38)39)24-14-20(2)15-26(16-24)33(35,36)37/h5-17,22,31H,18H2,1-4H3/t22-,31-/m0/s1
InChIKeyKYNUEHZIGWIPHU-UGDMGKLASA-N
MW547.59 g/mol
LogP9.19
Rot. Bonds5

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

(4S,5R)-3-[[2-[2-fluoro-5-(2-methylphenyl)phenyl]-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 58355936) has the molecular formula C33H29F4NO2 and a molecular weight of 547.59 g/mol. Its IUPAC name is (4S,5R)-3-[[2-[2-fluoro-5-(2-methylphenyl)phenyl]-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-3-[[2-[2-fluoro-5-(2-methylphenyl)phenyl]-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
PubChem CID58355936
Molecular FormulaC33H29F4NO2
Molecular Weight547.59 g/mol
Exact Mass547.21
IUPAC Name(4S,5R)-3-[[2-[2-fluoro-5-(2-methylphenyl)phenyl]-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
SMILESCc1cc([C@H]2OC(=O)N(Cc3cc(C)ccc3-c3cc(-c4ccccc4C)ccc3F)[C@H]2C)cc(C(F)(F)F)c1
InChIInChI=1S/C33H29F4NO2/c1-19-9-11-28(29-17-23(10-12-30(29)34)27-8-6-5-7-21(27)3)25(13-19)18-38-22(4)31(40-32(38)39)24-14-20(2)15-26(16-24)33(35,36)37/h5-17,22,31H,18H2,1-4H3/t22-,31-/m0/s1
InChIKeyKYNUEHZIGWIPHU-UGDMGKLASA-N
XLogP9.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.59
LogP ≤ 59.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[[2-[2-fluoro-5-(2-methylphenyl)phenyl]-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-3-[[2-[2-fluoro-5-(2-methylphenyl)phenyl]-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (CID 58355936) is (4S,5R)-3-[[2-[2-fluoro-5-(2-methylphenyl)phenyl]-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-3-[[2-[2-fluoro-5-(2-methylphenyl)phenyl]-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-3-[[2-[2-fluoro-5-(2-methylphenyl)phenyl]-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is Cc1cc([C@H]2OC(=O)N(Cc3cc(C)ccc3-c3cc(-c4ccccc4C)ccc3F)[C@H]2C)cc(C(F)(F)F)c1.
What is the InChIKey of (4S,5R)-3-[[2-[2-fluoro-5-(2-methylphenyl)phenyl]-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The InChIKey is KYNUEHZIGWIPHU-UGDMGKLASA-N. The full InChI is InChI=1S/C33H29F4NO2/c1-19-9-11-28(29-17-23(10-12-30(29)34)27-8-6-5-7-21(27)3)25(13-19)18-38-22(4)31(40-32(38)39)24-14-20(2)15-26(16-24)33(35,36)37/h5-17,22,31H,18H2,1-4H3/t22-,31-/m0/s1.
What are the key properties of (4S,5R)-3-[[2-[2-fluoro-5-(2-methylphenyl)phenyl]-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
(4S,5R)-3-[[2-[2-fluoro-5-(2-methylphenyl)phenyl]-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 547.59 g/mol, XLogP of 9.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-[[2-[2-fluoro-5-(2-methylphenyl)phenyl]-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 58355936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).