3-[5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-hydroxycyclopent-2-en-1-one

C29H28F7NO3 — CID 21099314

IUPAC3-[5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-hydroxycyclopent-2-en-1-one
SMILESCC(OC1CCC2CN(C3=CC(=O)CC3O)CC2C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H28F7NO3/c1-15(18-8-19(28(31,32)33)10-20(9-18)29(34,35)36)40-26-7-4-17-13-37(24-11-22(38)12-25(24)39)14-23(17)27(26)16-2-5-21(30)6-3-16/h2-3,5-6,8-11,15,17,23,25-27,39H,4,7,12-14H2,1H3
InChIKeySDSXOODCBQJSNM-UHFFFAOYSA-N
MW571.53 g/mol
LogP6.65
Rot. Bonds5

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

3-[5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-hydroxycyclopent-2-en-1-one (PubChem CID 21099314) has the molecular formula C29H28F7NO3 and a molecular weight of 571.53 g/mol. Its IUPAC name is 3-[5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-hydroxycyclopent-2-en-1-one.

Molecular Properties

Compound Name3-[5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-hydroxycyclopent-2-en-1-one
PubChem CID21099314
Molecular FormulaC29H28F7NO3
Molecular Weight571.53 g/mol
Exact Mass571.20
IUPAC Name3-[5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-hydroxycyclopent-2-en-1-one
SMILESCC(OC1CCC2CN(C3=CC(=O)CC3O)CC2C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H28F7NO3/c1-15(18-8-19(28(31,32)33)10-20(9-18)29(34,35)36)40-26-7-4-17-13-37(24-11-22(38)12-25(24)39)14-23(17)27(26)16-2-5-21(30)6-3-16/h2-3,5-6,8-11,15,17,23,25-27,39H,4,7,12-14H2,1H3
InChIKeySDSXOODCBQJSNM-UHFFFAOYSA-N
XLogP6.65
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 ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-hydroxycyclopent-2-en-1-one?
The IUPAC name of 3-[5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-hydroxycyclopent-2-en-1-one (CID 21099314) is 3-[5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-hydroxycyclopent-2-en-1-one.
What is the SMILES notation for 3-[5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-hydroxycyclopent-2-en-1-one?
The canonical SMILES for 3-[5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-hydroxycyclopent-2-en-1-one is CC(OC1CCC2CN(C3=CC(=O)CC3O)CC2C1c1ccc(F)cc1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-hydroxycyclopent-2-en-1-one?
The InChIKey is SDSXOODCBQJSNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F7NO3/c1-15(18-8-19(28(31,32)33)10-20(9-18)29(34,35)36)40-26-7-4-17-13-37(24-11-22(38)12-25(24)39)14-23(17)27(26)16-2-5-21(30)6-3-16/h2-3,5-6,8-11,15,17,23,25-27,39H,4,7,12-14H2,1H3.
What are the key properties of 3-[5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-hydroxycyclopent-2-en-1-one?
3-[5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-hydroxycyclopent-2-en-1-one has a molecular weight of 571.53 g/mol, XLogP of 6.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]-4-(4-fluorophenyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-hydroxycyclopent-2-en-1-one is sourced from PubChem (CID 21099314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).