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

C28H27F7N2O4 — CID 25029388

IUPAC2-[(3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(4-fluoro-2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-oxazol-4-one
SMILESCc1cc(F)ccc1[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/C28H27F7N2O4/c1-14-6-19(29)3-4-20(14)25-21-11-37(26-36-24(39)13-40-26)10-15(21)2-5-22(25)41-23(12-38)16-7-17(27(30,31)32)9-18(8-16)28(33,34)35/h3-4,6-9,15,21-23,25,38H,2,5,10-13H2,1H3/t15-,21-,22+,23-,25+/m1/s1
InChIKeyYEVSJZWBRIGSKF-GSTIINNISA-N
MW588.52 g/mol
LogP5.63
Rot. Bonds5

About 2-[(3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(4-fluoro-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-(4-fluoro-2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-oxazol-4-one (PubChem CID 25029388) has the molecular formula C28H27F7N2O4 and a molecular weight of 588.52 g/mol. Its IUPAC name is 2-[(3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(4-fluoro-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-(4-fluoro-2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-oxazol-4-one
PubChem CID25029388
Molecular FormulaC28H27F7N2O4
Molecular Weight588.52 g/mol
Exact Mass588.19
IUPAC Name2-[(3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(4-fluoro-2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-oxazol-4-one
SMILESCc1cc(F)ccc1[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/C28H27F7N2O4/c1-14-6-19(29)3-4-20(14)25-21-11-37(26-36-24(39)13-40-26)10-15(21)2-5-22(25)41-23(12-38)16-7-17(27(30,31)32)9-18(8-16)28(33,34)35/h3-4,6-9,15,21-23,25,38H,2,5,10-13H2,1H3/t15-,21-,22+,23-,25+/m1/s1
InChIKeyYEVSJZWBRIGSKF-GSTIINNISA-N
XLogP5.63
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.52
LogP ≤ 55.63
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-(4-fluoro-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-(4-fluoro-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-(4-fluoro-2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-oxazol-4-one (CID 25029388) is 2-[(3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(4-fluoro-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-(4-fluoro-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-(4-fluoro-2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-oxazol-4-one is Cc1cc(F)ccc1[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-(4-fluoro-2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-oxazol-4-one?
The InChIKey is YEVSJZWBRIGSKF-GSTIINNISA-N. The full InChI is InChI=1S/C28H27F7N2O4/c1-14-6-19(29)3-4-20(14)25-21-11-37(26-36-24(39)13-40-26)10-15(21)2-5-22(25)41-23(12-38)16-7-17(27(30,31)32)9-18(8-16)28(33,34)35/h3-4,6-9,15,21-23,25,38H,2,5,10-13H2,1H3/t15-,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-(4-fluoro-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-(4-fluoro-2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-oxazol-4-one has a molecular weight of 588.52 g/mol, XLogP of 5.63, 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-(4-fluoro-2-methylphenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-oxazol-4-one is sourced from PubChem (CID 25029388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).