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

C28H31F6NO3 — CID 89199047

IUPAC(4S)-3-[[2-[(R)-cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
SMILESCO[C@@H](c1ccc(C(F)(F)F)cc1CN1C(=O)OC(c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C)C1CCCCC1
InChIInChI=1S/C28H31F6NO3/c1-16-11-19(13-22(12-16)28(32,33)34)24-17(2)35(26(36)38-24)15-20-14-21(27(29,30)31)9-10-23(20)25(37-3)18-7-5-4-6-8-18/h9-14,17-18,24-25H,4-8,15H2,1-3H3/t17-,24?,25+/m0/s1
InChIKeyHPBZHSPHIPEEMB-GSFYLYHUSA-N
MW543.55 g/mol
LogP8.38
Rot. Bonds6

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

(4S)-3-[[2-[(R)-cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 89199047) has the molecular formula C28H31F6NO3 and a molecular weight of 543.55 g/mol. Its IUPAC name is (4S)-3-[[2-[(R)-cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[[2-[(R)-cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
PubChem CID89199047
Molecular FormulaC28H31F6NO3
Molecular Weight543.55 g/mol
Exact Mass543.22
IUPAC Name(4S)-3-[[2-[(R)-cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
SMILESCO[C@@H](c1ccc(C(F)(F)F)cc1CN1C(=O)OC(c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C)C1CCCCC1
InChIInChI=1S/C28H31F6NO3/c1-16-11-19(13-22(12-16)28(32,33)34)24-17(2)35(26(36)38-24)15-20-14-21(27(29,30)31)9-10-23(20)25(37-3)18-7-5-4-6-8-18/h9-14,17-18,24-25H,4-8,15H2,1-3H3/t17-,24?,25+/m0/s1
InChIKeyHPBZHSPHIPEEMB-GSFYLYHUSA-N
XLogP8.38
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.55
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4S)-3-[[2-[(R)-cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]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)-3-[[2-[(R)-cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[[2-[(R)-cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (CID 89199047) is (4S)-3-[[2-[(R)-cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[[2-[(R)-cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[[2-[(R)-cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is CO[C@@H](c1ccc(C(F)(F)F)cc1CN1C(=O)OC(c2cc(C)cc(C(F)(F)F)c2)[C@@H]1C)C1CCCCC1.
What is the InChIKey of (4S)-3-[[2-[(R)-cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
The InChIKey is HPBZHSPHIPEEMB-GSFYLYHUSA-N. The full InChI is InChI=1S/C28H31F6NO3/c1-16-11-19(13-22(12-16)28(32,33)34)24-17(2)35(26(36)38-24)15-20-14-21(27(29,30)31)9-10-23(20)25(37-3)18-7-5-4-6-8-18/h9-14,17-18,24-25H,4-8,15H2,1-3H3/t17-,24?,25+/m0/s1.
What are the key properties of (4S)-3-[[2-[(R)-cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?
(4S)-3-[[2-[(R)-cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 543.55 g/mol, XLogP of 8.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[[2-[(R)-cyclohexyl(methoxy)methyl]-5-(trifluoromethyl)phenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 89199047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).