2-[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylcyclopentyl]isoindole-1,3-dione

C29H23F6NO3 — CID 58592529

About 2-[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylcyclopentyl]isoindole-1,3-dione

2-[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylcyclopentyl]isoindole-1,3-dione (PubChem CID 58592529) has the molecular formula C29H23F6NO3 and a molecular weight of 547.50 g/mol. Its IUPAC name is 2-[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylcyclopentyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylcyclopentyl]isoindole-1,3-dione
• PubChem CID: 58592529
• Molecular Formula: C29H23F6NO3
• Molecular Weight: 547.50 g/mol
• Exact Mass: 547.16
• IUPAC Name: 2-[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylcyclopentyl]isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1[C@@H]1CC[C@@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1
• InChI: InChI=1S/C29H23F6NO3/c30-28(31,32)20-12-18(13-21(14-20)29(33,34)35)16-39-17-27(19-6-2-1-3-7-19)11-10-22(15-27)36-25(37)23-8-4-5-9-24(23)26(36)38/h1-9,12-14,22H,10-11,15-17H2/t22-,27-/m1/s1
• InChIKey: LNFHDBOCOFJNBK-AJTFRIOCSA-N
• XLogP: 7.03
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.50
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylcyclopentyl]isoindole-1,3-dione?

The IUPAC name of 2-[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylcyclopentyl]isoindole-1,3-dione (CID 58592529) is 2-[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylcyclopentyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylcyclopentyl]isoindole-1,3-dione?

The canonical SMILES for 2-[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylcyclopentyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1[C@@H]1CC[C@@](COCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2ccccc2)C1.

What is the InChIKey of 2-[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylcyclopentyl]isoindole-1,3-dione?

The InChIKey is LNFHDBOCOFJNBK-AJTFRIOCSA-N. The full InChI is InChI=1S/C29H23F6NO3/c30-28(31,32)20-12-18(13-21(14-20)29(33,34)35)16-39-17-27(19-6-2-1-3-7-19)11-10-22(15-27)36-25(37)23-8-4-5-9-24(23)26(36)38/h1-9,12-14,22H,10-11,15-17H2/t22-,27-/m1/s1.

What are the key properties of 2-[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylcyclopentyl]isoindole-1,3-dione?

2-[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylcyclopentyl]isoindole-1,3-dione has a molecular weight of 547.50 g/mol, XLogP of 7.03, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R,3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methoxymethyl]-3-phenylcyclopentyl]isoindole-1,3-dione is sourced from PubChem (CID 58592529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).