2-[(3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-oxazol-4-one

C28H28F6N2O4 — CID 25028925

IUPAC2-[(3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-oxazol-4-one
SMILESCc1ccccc1[C@H]1[C@@H]2CN(C3=NC(=O)CO3)C[C@H]2CC[C@@H]1O[C@H](CO)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H28F6N2O4/c1-15-4-2-3-5-20(15)25-21-12-36(26-35-24(38)14-39-26)11-16(21)6-7-22(25)40-23(13-37)17-8-18(27(29,30)31)10-19(9-17)28(32,33)34/h2-5,8-10,16,21-23,25,37H,6-7,11-14H2,1H3/t16-,21-,22+,23-,25+/m1/s1
InChIKeyVBUOSAKACWCALS-IOOJMYGHSA-N
MW570.53 g/mol
LogP5.49
Rot. Bonds5

About 2-[(3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-oxazol-4-one

2-[(3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-oxazol-4-one (PubChem CID 25028925) has the molecular formula C28H28F6N2O4 and a molecular weight of 570.53 g/mol. Its IUPAC name is 2-[(3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-oxazol-4-one.

Molecular Properties

Compound Name2-[(3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-oxazol-4-one
PubChem CID25028925
Molecular FormulaC28H28F6N2O4
Molecular Weight570.53 g/mol
Exact Mass570.20
IUPAC Name2-[(3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-oxazol-4-one
SMILESCc1ccccc1[C@H]1[C@@H]2CN(C3=NC(=O)CO3)C[C@H]2CC[C@@H]1O[C@H](CO)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H28F6N2O4/c1-15-4-2-3-5-20(15)25-21-12-36(26-35-24(38)14-39-26)11-16(21)6-7-22(25)40-23(13-37)17-8-18(27(29,30)31)10-19(9-17)28(32,33)34/h2-5,8-10,16,21-23,25,37H,6-7,11-14H2,1H3/t16-,21-,22+,23-,25+/m1/s1
InChIKeyVBUOSAKACWCALS-IOOJMYGHSA-N
XLogP5.49
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.53
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-oxazol-4-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-oxazol-4-one?
The IUPAC name of 2-[(3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-oxazol-4-one (CID 25028925) is 2-[(3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-oxazol-4-one.
What is the SMILES notation for 2-[(3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-oxazol-4-one?
The canonical SMILES for 2-[(3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-oxazol-4-one is Cc1ccccc1[C@H]1[C@@H]2CN(C3=NC(=O)CO3)C[C@H]2CC[C@@H]1O[C@H](CO)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[(3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-oxazol-4-one?
The InChIKey is VBUOSAKACWCALS-IOOJMYGHSA-N. The full InChI is InChI=1S/C28H28F6N2O4/c1-15-4-2-3-5-20(15)25-21-12-36(26-35-24(38)14-39-26)11-16(21)6-7-22(25)40-23(13-37)17-8-18(27(29,30)31)10-19(9-17)28(32,33)34/h2-5,8-10,16,21-23,25,37H,6-7,11-14H2,1H3/t16-,21-,22+,23-,25+/m1/s1.
What are the key properties of 2-[(3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-oxazol-4-one?
2-[(3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-oxazol-4-one has a molecular weight of 570.53 g/mol, XLogP of 5.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-oxazol-4-one is sourced from PubChem (CID 25028925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).