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

C26H23BrF3NO2 — CID 58355926

IUPAC(4S,5R)-3-[[2-(3-bromophenyl)-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-c3cccc(Br)c3)[C@H]2C)cc(C(F)(F)F)c1
InChIInChI=1S/C26H23BrF3NO2/c1-15-7-8-23(18-5-4-6-22(27)13-18)20(9-15)14-31-17(3)24(33-25(31)32)19-10-16(2)11-21(12-19)26(28,29)30/h4-13,17,24H,14H2,1-3H3/t17-,24-/m0/s1
InChIKeyRDXYHDXWSWKLAY-XDHUDOTRSA-N
MW518.37 g/mol
LogP7.83
Rot. Bonds4

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

(4S,5R)-3-[[2-(3-bromophenyl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 58355926) has the molecular formula C26H23BrF3NO2 and a molecular weight of 518.37 g/mol. Its IUPAC name is (4S,5R)-3-[[2-(3-bromophenyl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-3-[[2-(3-bromophenyl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
PubChem CID58355926
Molecular FormulaC26H23BrF3NO2
Molecular Weight518.37 g/mol
Exact Mass517.09
IUPAC Name(4S,5R)-3-[[2-(3-bromophenyl)-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-c3cccc(Br)c3)[C@H]2C)cc(C(F)(F)F)c1
InChIInChI=1S/C26H23BrF3NO2/c1-15-7-8-23(18-5-4-6-22(27)13-18)20(9-15)14-31-17(3)24(33-25(31)32)19-10-16(2)11-21(12-19)26(28,29)30/h4-13,17,24H,14H2,1-3H3/t17-,24-/m0/s1
InChIKeyRDXYHDXWSWKLAY-XDHUDOTRSA-N
XLogP7.83
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.37
LogP ≤ 57.83
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-(3-bromophenyl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-3-[[2-(3-bromophenyl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (CID 58355926) is (4S,5R)-3-[[2-(3-bromophenyl)-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-(3-bromophenyl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-3-[[2-(3-bromophenyl)-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-c3cccc(Br)c3)[C@H]2C)cc(C(F)(F)F)c1.
What is the InChIKey of (4S,5R)-3-[[2-(3-bromophenyl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The InChIKey is RDXYHDXWSWKLAY-XDHUDOTRSA-N. The full InChI is InChI=1S/C26H23BrF3NO2/c1-15-7-8-23(18-5-4-6-22(27)13-18)20(9-15)14-31-17(3)24(33-25(31)32)19-10-16(2)11-21(12-19)26(28,29)30/h4-13,17,24H,14H2,1-3H3/t17-,24-/m0/s1.
What are the key properties of (4S,5R)-3-[[2-(3-bromophenyl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
(4S,5R)-3-[[2-(3-bromophenyl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 518.37 g/mol, XLogP of 7.83, 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-(3-bromophenyl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 58355926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).