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-ol

C27H25F7N2O4 — CID 91056395

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-ol
SMILESOC[C@@H](O[C@H]1CC[C@@H]2CN(c3nc(O)co3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
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/h1-2,4-5,7-9,13,15,20-22,24,37-38H,3,6,10-12H2/t15-,20-,21+,22-,24+/m1/s1
InChIKeyHRDUTGKPJOIZKB-OIQDKXCASA-N
MW574.49 g/mol
LogP6.31
Rot. Bonds6

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-ol

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-ol (PubChem CID 91056395) 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-ol.

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-ol
PubChem CID91056395
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-ol
SMILESOC[C@@H](O[C@H]1CC[C@@H]2CN(c3nc(O)co3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
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/h1-2,4-5,7-9,13,15,20-22,24,37-38H,3,6,10-12H2/t15-,20-,21+,22-,24+/m1/s1
InChIKeyHRDUTGKPJOIZKB-OIQDKXCASA-N
XLogP6.31
TPSA78.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.49
LogP ≤ 56.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-ol 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-ol?
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-ol (CID 91056395) 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-ol.
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-ol?
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-ol is OC[C@@H](O[C@H]1CC[C@@H]2CN(c3nc(O)co3)C[C@H]2[C@@H]1c1ccc(F)cc1)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-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-1,3-oxazol-4-ol?
The InChIKey is HRDUTGKPJOIZKB-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/h1-2,4-5,7-9,13,15,20-22,24,37-38H,3,6,10-12H2/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-ol?
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-ol has a molecular weight of 574.49 g/mol, XLogP of 6.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 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-ol is sourced from PubChem (CID 91056395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).