3-[(3aS,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one

C29H28F7NO3 — CID 11988306

IUPAC3-[(3aS,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one
SMILESC[C@@H](O[C@H]1CC[C@@H]2C(O)N(C3=CC(=O)CC3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H28F7NO3/c1-15(17-10-18(28(31,32)33)12-19(11-17)29(34,35)36)40-25-9-8-23-24(26(25)16-2-4-20(30)5-3-16)14-37(27(23)39)21-6-7-22(38)13-21/h2-5,10-13,15,23-27,39H,6-9,14H2,1H3/t15-,23+,24-,25+,26+,27?/m1/s1
InChIKeyCDOVVCFDJIIOHB-GYNIFAGMSA-N
MW571.53 g/mol
LogP7.00
Rot. Bonds5

About 3-[(3aS,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one

3-[(3aS,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one (PubChem CID 11988306) has the molecular formula C29H28F7NO3 and a molecular weight of 571.53 g/mol. Its IUPAC name is 3-[(3aS,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-[(3aS,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one
PubChem CID11988306
Molecular FormulaC29H28F7NO3
Molecular Weight571.53 g/mol
Exact Mass571.20
IUPAC Name3-[(3aS,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one
SMILESC[C@@H](O[C@H]1CC[C@@H]2C(O)N(C3=CC(=O)CC3)C[C@H]2[C@@H]1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H28F7NO3/c1-15(17-10-18(28(31,32)33)12-19(11-17)29(34,35)36)40-25-9-8-23-24(26(25)16-2-4-20(30)5-3-16)14-37(27(23)39)21-6-7-22(38)13-21/h2-5,10-13,15,23-27,39H,6-9,14H2,1H3/t15-,23+,24-,25+,26+,27?/m1/s1
InChIKeyCDOVVCFDJIIOHB-GYNIFAGMSA-N
XLogP7.00
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.53
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(3aS,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(3aS,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one?
The IUPAC name of 3-[(3aS,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one (CID 11988306) is 3-[(3aS,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one.
What is the SMILES notation for 3-[(3aS,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one?
The canonical SMILES for 3-[(3aS,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one is C[C@@H](O[C@H]1CC[C@@H]2C(O)N(C3=CC(=O)CC3)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 3-[(3aS,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one?
The InChIKey is CDOVVCFDJIIOHB-GYNIFAGMSA-N. The full InChI is InChI=1S/C29H28F7NO3/c1-15(17-10-18(28(31,32)33)12-19(11-17)29(34,35)36)40-25-9-8-23-24(26(25)16-2-4-20(30)5-3-16)14-37(27(23)39)21-6-7-22(38)13-21/h2-5,10-13,15,23-27,39H,6-9,14H2,1H3/t15-,23+,24-,25+,26+,27?/m1/s1.
What are the key properties of 3-[(3aS,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one?
3-[(3aS,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one has a molecular weight of 571.53 g/mol, XLogP of 7.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aS,4R,5S,7aS)-5-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1-hydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]cyclopent-2-en-1-one is sourced from PubChem (CID 11988306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).