2-[(3S)-3-(2-hydroxyethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]isoindole-1,3-dione

C25H23F3N2O5 — CID 130413566

About 2-[(3S)-3-(2-hydroxyethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]isoindole-1,3-dione

2-[(3S)-3-(2-hydroxyethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]isoindole-1,3-dione (PubChem CID 130413566) has the molecular formula C25H23F3N2O5 and a molecular weight of 488.46 g/mol. Its IUPAC name is 2-[(3S)-3-(2-hydroxyethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(3S)-3-(2-hydroxyethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]isoindole-1,3-dione
• PubChem CID: 130413566
• Molecular Formula: C25H23F3N2O5
• Molecular Weight: 488.46 g/mol
• Exact Mass: 488.16
• IUPAC Name: 2-[(3S)-3-(2-hydroxyethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1C1CC[C@](CCO)(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)C1
• InChI: InChI=1S/C25H23F3N2O5/c26-25(27,28)16-5-6-20-15(11-16)13-29(14-35-20)23(34)24(9-10-31)8-7-17(12-24)30-21(32)18-3-1-2-4-19(18)22(30)33/h1-6,11,17,31H,7-10,12-14H2/t17?,24-/m1/s1
• InChIKey: UXHPHPKXVLSLEF-FZYLFJGDSA-N
• XLogP: 3.60
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.46
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(2-hydroxyethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]isoindole-1,3-dione?

The IUPAC name of 2-[(3S)-3-(2-hydroxyethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]isoindole-1,3-dione (CID 130413566) is 2-[(3S)-3-(2-hydroxyethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[(3S)-3-(2-hydroxyethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]isoindole-1,3-dione?

The canonical SMILES for 2-[(3S)-3-(2-hydroxyethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C1CC[C@](CCO)(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)C1.

What is the InChIKey of 2-[(3S)-3-(2-hydroxyethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]isoindole-1,3-dione?

The InChIKey is UXHPHPKXVLSLEF-FZYLFJGDSA-N. The full InChI is InChI=1S/C25H23F3N2O5/c26-25(27,28)16-5-6-20-15(11-16)13-29(14-35-20)23(34)24(9-10-31)8-7-17(12-24)30-21(32)18-3-1-2-4-19(18)22(30)33/h1-6,11,17,31H,7-10,12-14H2/t17?,24-/m1/s1.

What are the key properties of 2-[(3S)-3-(2-hydroxyethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]isoindole-1,3-dione?

2-[(3S)-3-(2-hydroxyethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]isoindole-1,3-dione has a molecular weight of 488.46 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-(2-hydroxyethyl)-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]isoindole-1,3-dione is sourced from PubChem (CID 130413566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).