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

C28H34F3NO3 — CID 71024799

IUPAC(4S,5R)-3-[[2-[cyclohexyl(methoxy)methyl]-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
SMILESCOC(c1ccc(C)cc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C)C1CCCCC1
InChIInChI=1S/C28H34F3NO3/c1-17-10-11-24(26(34-4)20-8-6-5-7-9-20)22(12-17)16-32-19(3)25(35-27(32)33)21-13-18(2)14-23(15-21)28(29,30)31/h10-15,19-20,25-26H,5-9,16H2,1-4H3/t19-,25-,26?/m0/s1
InChIKeyQXFWCLAXNBJDNH-KPPKKOGNSA-N
MW489.58 g/mol
LogP7.67
Rot. Bonds6

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

(4S,5R)-3-[[2-[cyclohexyl(methoxy)methyl]-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 71024799) has the molecular formula C28H34F3NO3 and a molecular weight of 489.58 g/mol. Its IUPAC name is (4S,5R)-3-[[2-[cyclohexyl(methoxy)methyl]-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-3-[[2-[cyclohexyl(methoxy)methyl]-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
PubChem CID71024799
Molecular FormulaC28H34F3NO3
Molecular Weight489.58 g/mol
Exact Mass489.25
IUPAC Name(4S,5R)-3-[[2-[cyclohexyl(methoxy)methyl]-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
SMILESCOC(c1ccc(C)cc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C)C1CCCCC1
InChIInChI=1S/C28H34F3NO3/c1-17-10-11-24(26(34-4)20-8-6-5-7-9-20)22(12-17)16-32-19(3)25(35-27(32)33)21-13-18(2)14-23(15-21)28(29,30)31/h10-15,19-20,25-26H,5-9,16H2,1-4H3/t19-,25-,26?/m0/s1
InChIKeyQXFWCLAXNBJDNH-KPPKKOGNSA-N
XLogP7.67
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[[2-[cyclohexyl(methoxy)methyl]-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-3-[[2-[cyclohexyl(methoxy)methyl]-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (CID 71024799) is (4S,5R)-3-[[2-[cyclohexyl(methoxy)methyl]-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-[cyclohexyl(methoxy)methyl]-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-3-[[2-[cyclohexyl(methoxy)methyl]-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is COC(c1ccc(C)cc1CN1C(=O)O[C@H](c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C)C1CCCCC1.
What is the InChIKey of (4S,5R)-3-[[2-[cyclohexyl(methoxy)methyl]-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The InChIKey is QXFWCLAXNBJDNH-KPPKKOGNSA-N. The full InChI is InChI=1S/C28H34F3NO3/c1-17-10-11-24(26(34-4)20-8-6-5-7-9-20)22(12-17)16-32-19(3)25(35-27(32)33)21-13-18(2)14-23(15-21)28(29,30)31/h10-15,19-20,25-26H,5-9,16H2,1-4H3/t19-,25-,26?/m0/s1.
What are the key properties of (4S,5R)-3-[[2-[cyclohexyl(methoxy)methyl]-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
(4S,5R)-3-[[2-[cyclohexyl(methoxy)methyl]-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 489.58 g/mol, XLogP of 7.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-[[2-[cyclohexyl(methoxy)methyl]-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 71024799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).