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

C27H25F7N2O4 — CID 25029387

IUPAC2-[(3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-oxazol-4-one
SMILESO=C1COC(N2C[C@H]3CC[C@H](O[C@H](CO)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H](c4ccc(F)cc4)[C@@H]3C2)=N1
InChIInChI=1S/C27H25F7N2O4/c28-19-4-1-14(2-5-19)24-20-11-36(25-35-23(38)13-39-25)10-15(20)3-6-21(24)40-22(12-37)16-7-17(26(29,30)31)9-18(8-16)27(32,33)34/h1-2,4-5,7-9,15,20-22,24,37H,3,6,10-13H2/t15-,20-,21+,22-,24+/m1/s1
InChIKeyUPPCMJMYNCSRJF-OIQDKXCASA-N
MW574.49 g/mol
LogP5.32
Rot. Bonds5

About 2-[(3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(4-fluorophenyl)-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-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-oxazol-4-one (PubChem CID 25029387) has the molecular formula C27H25F7N2O4 and a molecular weight of 574.49 g/mol. Its IUPAC name is 2-[(3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(4-fluorophenyl)-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-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-oxazol-4-one
PubChem CID25029387
Molecular FormulaC27H25F7N2O4
Molecular Weight574.49 g/mol
Exact Mass574.17
IUPAC Name2-[(3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-oxazol-4-one
SMILESO=C1COC(N2C[C@H]3CC[C@H](O[C@H](CO)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H](c4ccc(F)cc4)[C@@H]3C2)=N1
InChIInChI=1S/C27H25F7N2O4/c28-19-4-1-14(2-5-19)24-20-11-36(25-35-23(38)13-39-25)10-15(20)3-6-21(24)40-22(12-37)16-7-17(26(29,30)31)9-18(8-16)27(32,33)34/h1-2,4-5,7-9,15,20-22,24,37H,3,6,10-13H2/t15-,20-,21+,22-,24+/m1/s1
InChIKeyUPPCMJMYNCSRJF-OIQDKXCASA-N
XLogP5.32
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.49
LogP ≤ 55.32
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-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-oxazol-4-one (CID 25029387) is 2-[(3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(4-fluorophenyl)-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-fluorophenyl)-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-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-oxazol-4-one is O=C1COC(N2C[C@H]3CC[C@H](O[C@H](CO)c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H](c4ccc(F)cc4)[C@@H]3C2)=N1.
What is the InChIKey of 2-[(3aR,4R,5S,7aS)-5-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-hydroxyethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-oxazol-4-one?
The InChIKey is UPPCMJMYNCSRJF-OIQDKXCASA-N. The full InChI is InChI=1S/C27H25F7N2O4/c28-19-4-1-14(2-5-19)24-20-11-36(25-35-23(38)13-39-25)10-15(20)3-6-21(24)40-22(12-37)16-7-17(26(29,30)31)9-18(8-16)27(32,33)34/h1-2,4-5,7-9,15,20-22,24,37H,3,6,10-13H2/t15-,20-,21+,22-,24+/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-fluorophenyl)-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-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-oxazol-4-one has a molecular weight of 574.49 g/mol, XLogP of 5.32, 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-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-oxazol-4-one is sourced from PubChem (CID 25029387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).