(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-ethyl-6-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-1,3-dihydroisoindol-5-yl]methyl]-4-methyl-1,3-oxazolidin-2-one

C33H33F7N2O3 — CID 16657825

IUPAC(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-ethyl-6-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-1,3-dihydroisoindol-5-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCCN1Cc2cc(CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)c(-c3cc(C(C)C)c(F)cc3OC)cc2C1
InChIInChI=1S/C33H33F7N2O3/c1-6-41-14-20-7-22(26(10-21(20)15-41)27-12-25(17(2)3)28(34)13-29(27)44-5)16-42-18(4)30(45-31(42)43)19-8-23(32(35,36)37)11-24(9-19)33(38,39)40/h7-13,17-18,30H,6,14-16H2,1-5H3/t18-,30-/m0/s1
InChIKeyIXYFFSDCEGDWFJ-PBYQXAPXSA-N
MW638.62 g/mol
LogP9.08
Rot. Bonds7

About (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-ethyl-6-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-1,3-dihydroisoindol-5-yl]methyl]-4-methyl-1,3-oxazolidin-2-one

(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-ethyl-6-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-1,3-dihydroisoindol-5-yl]methyl]-4-methyl-1,3-oxazolidin-2-one (PubChem CID 16657825) has the molecular formula C33H33F7N2O3 and a molecular weight of 638.62 g/mol. Its IUPAC name is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-ethyl-6-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-1,3-dihydroisoindol-5-yl]methyl]-4-methyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-ethyl-6-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-1,3-dihydroisoindol-5-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
PubChem CID16657825
Molecular FormulaC33H33F7N2O3
Molecular Weight638.62 g/mol
Exact Mass638.24
IUPAC Name(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-ethyl-6-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-1,3-dihydroisoindol-5-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
SMILESCCN1Cc2cc(CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)c(-c3cc(C(C)C)c(F)cc3OC)cc2C1
InChIInChI=1S/C33H33F7N2O3/c1-6-41-14-20-7-22(26(10-21(20)15-41)27-12-25(17(2)3)28(34)13-29(27)44-5)16-42-18(4)30(45-31(42)43)19-8-23(32(35,36)37)11-24(9-19)33(38,39)40/h7-13,17-18,30H,6,14-16H2,1-5H3/t18-,30-/m0/s1
InChIKeyIXYFFSDCEGDWFJ-PBYQXAPXSA-N
XLogP9.08
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.62
LogP ≤ 59.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-ethyl-6-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-1,3-dihydroisoindol-5-yl]methyl]-4-methyl-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-ethyl-6-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-1,3-dihydroisoindol-5-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-ethyl-6-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-1,3-dihydroisoindol-5-yl]methyl]-4-methyl-1,3-oxazolidin-2-one (CID 16657825) is (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-ethyl-6-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-1,3-dihydroisoindol-5-yl]methyl]-4-methyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-ethyl-6-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-1,3-dihydroisoindol-5-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-ethyl-6-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-1,3-dihydroisoindol-5-yl]methyl]-4-methyl-1,3-oxazolidin-2-one is CCN1Cc2cc(CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)c(-c3cc(C(C)C)c(F)cc3OC)cc2C1.
What is the InChIKey of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-ethyl-6-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-1,3-dihydroisoindol-5-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
The InChIKey is IXYFFSDCEGDWFJ-PBYQXAPXSA-N. The full InChI is InChI=1S/C33H33F7N2O3/c1-6-41-14-20-7-22(26(10-21(20)15-41)27-12-25(17(2)3)28(34)13-29(27)44-5)16-42-18(4)30(45-31(42)43)19-8-23(32(35,36)37)11-24(9-19)33(38,39)40/h7-13,17-18,30H,6,14-16H2,1-5H3/t18-,30-/m0/s1.
What are the key properties of (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-ethyl-6-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-1,3-dihydroisoindol-5-yl]methyl]-4-methyl-1,3-oxazolidin-2-one?
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-ethyl-6-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-1,3-dihydroisoindol-5-yl]methyl]-4-methyl-1,3-oxazolidin-2-one has a molecular weight of 638.62 g/mol, XLogP of 9.08, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-ethyl-6-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-1,3-dihydroisoindol-5-yl]methyl]-4-methyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 16657825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).