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

C26H22BrF4NO2 — CID 58355905

IUPAC(4S,5R)-3-[[2-(5-bromo-2-fluorophenyl)-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(Br)ccc3F)[C@H]2C)cc(C(F)(F)F)c1
InChIInChI=1S/C26H22BrF4NO2/c1-14-4-6-21(22-12-20(27)5-7-23(22)28)18(8-14)13-32-16(3)24(34-25(32)33)17-9-15(2)10-19(11-17)26(29,30)31/h4-12,16,24H,13H2,1-3H3/t16-,24-/m0/s1
InChIKeyNHPHJUUJTJDYGM-FYSMJZIKSA-N
MW536.36 g/mol
LogP7.97
Rot. Bonds4

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

(4S,5R)-3-[[2-(5-bromo-2-fluorophenyl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 58355905) has the molecular formula C26H22BrF4NO2 and a molecular weight of 536.36 g/mol. Its IUPAC name is (4S,5R)-3-[[2-(5-bromo-2-fluorophenyl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-3-[[2-(5-bromo-2-fluorophenyl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
PubChem CID58355905
Molecular FormulaC26H22BrF4NO2
Molecular Weight536.36 g/mol
Exact Mass535.08
IUPAC Name(4S,5R)-3-[[2-(5-bromo-2-fluorophenyl)-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(Br)ccc3F)[C@H]2C)cc(C(F)(F)F)c1
InChIInChI=1S/C26H22BrF4NO2/c1-14-4-6-21(22-12-20(27)5-7-23(22)28)18(8-14)13-32-16(3)24(34-25(32)33)17-9-15(2)10-19(11-17)26(29,30)31/h4-12,16,24H,13H2,1-3H3/t16-,24-/m0/s1
InChIKeyNHPHJUUJTJDYGM-FYSMJZIKSA-N
XLogP7.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.36
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4S,5R)-3-[[2-(5-bromo-2-fluorophenyl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[[2-(5-bromo-2-fluorophenyl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-3-[[2-(5-bromo-2-fluorophenyl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (CID 58355905) is (4S,5R)-3-[[2-(5-bromo-2-fluorophenyl)-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-(5-bromo-2-fluorophenyl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-3-[[2-(5-bromo-2-fluorophenyl)-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(Br)ccc3F)[C@H]2C)cc(C(F)(F)F)c1.
What is the InChIKey of (4S,5R)-3-[[2-(5-bromo-2-fluorophenyl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The InChIKey is NHPHJUUJTJDYGM-FYSMJZIKSA-N. The full InChI is InChI=1S/C26H22BrF4NO2/c1-14-4-6-21(22-12-20(27)5-7-23(22)28)18(8-14)13-32-16(3)24(34-25(32)33)17-9-15(2)10-19(11-17)26(29,30)31/h4-12,16,24H,13H2,1-3H3/t16-,24-/m0/s1.
What are the key properties of (4S,5R)-3-[[2-(5-bromo-2-fluorophenyl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
(4S,5R)-3-[[2-(5-bromo-2-fluorophenyl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 536.36 g/mol, XLogP of 7.97, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-[[2-(5-bromo-2-fluorophenyl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 58355905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).