2-[(1R,3S)-3-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]cyclohexyl]isoindole-1,3-dione

C24H26F2N2O4 — CID 97330374

IUPAC2-[(1R,3S)-3-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]cyclohexyl]isoindole-1,3-dione
SMILESCOc1cc(CCN[C@H]2CCC[C@@H](N3C(=O)c4ccccc4C3=O)C2)ccc1OC(F)F
InChIInChI=1S/C24H26F2N2O4/c1-31-21-13-15(9-10-20(21)32-24(25)26)11-12-27-16-5-4-6-17(14-16)28-22(29)18-7-2-3-8-19(18)23(28)30/h2-3,7-10,13,16-17,24,27H,4-6,11-12,14H2,1H3/t16-,17+/m0/s1
InChIKeyHTPBSFQAHGRHER-DLBZAZTESA-N
MW444.48 g/mol
LogP4.04
Rot. Bonds8

About 2-[(1R,3S)-3-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]cyclohexyl]isoindole-1,3-dione

2-[(1R,3S)-3-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]cyclohexyl]isoindole-1,3-dione (PubChem CID 97330374) has the molecular formula C24H26F2N2O4 and a molecular weight of 444.48 g/mol. Its IUPAC name is 2-[(1R,3S)-3-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]cyclohexyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(1R,3S)-3-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]cyclohexyl]isoindole-1,3-dione
PubChem CID97330374
Molecular FormulaC24H26F2N2O4
Molecular Weight444.48 g/mol
Exact Mass444.19
IUPAC Name2-[(1R,3S)-3-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]cyclohexyl]isoindole-1,3-dione
SMILESCOc1cc(CCN[C@H]2CCC[C@@H](N3C(=O)c4ccccc4C3=O)C2)ccc1OC(F)F
InChIInChI=1S/C24H26F2N2O4/c1-31-21-13-15(9-10-20(21)32-24(25)26)11-12-27-16-5-4-6-17(14-16)28-22(29)18-7-2-3-8-19(18)23(28)30/h2-3,7-10,13,16-17,24,27H,4-6,11-12,14H2,1H3/t16-,17+/m0/s1
InChIKeyHTPBSFQAHGRHER-DLBZAZTESA-N
XLogP4.04
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(1R,3S)-3-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]cyclohexyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,3S)-3-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]cyclohexyl]isoindole-1,3-dione?
The IUPAC name of 2-[(1R,3S)-3-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]cyclohexyl]isoindole-1,3-dione (CID 97330374) is 2-[(1R,3S)-3-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]cyclohexyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(1R,3S)-3-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]cyclohexyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(1R,3S)-3-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]cyclohexyl]isoindole-1,3-dione is COc1cc(CCN[C@H]2CCC[C@@H](N3C(=O)c4ccccc4C3=O)C2)ccc1OC(F)F.
What is the InChIKey of 2-[(1R,3S)-3-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]cyclohexyl]isoindole-1,3-dione?
The InChIKey is HTPBSFQAHGRHER-DLBZAZTESA-N. The full InChI is InChI=1S/C24H26F2N2O4/c1-31-21-13-15(9-10-20(21)32-24(25)26)11-12-27-16-5-4-6-17(14-16)28-22(29)18-7-2-3-8-19(18)23(28)30/h2-3,7-10,13,16-17,24,27H,4-6,11-12,14H2,1H3/t16-,17+/m0/s1.
What are the key properties of 2-[(1R,3S)-3-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]cyclohexyl]isoindole-1,3-dione?
2-[(1R,3S)-3-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]cyclohexyl]isoindole-1,3-dione has a molecular weight of 444.48 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,3S)-3-[2-[4-(difluoromethoxy)-3-methoxyphenyl]ethylamino]cyclohexyl]isoindole-1,3-dione is sourced from PubChem (CID 97330374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).