3-[7-[[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formic acid

C30H37F5N4O5 — CID 175995498

About 3-[7-[[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formic acid

3-[7-[[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formic acid (PubChem CID 175995498) has the molecular formula C30H37F5N4O5 and a molecular weight of 628.64 g/mol. Its IUPAC name is 3-[7-[[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formic acid.

Molecular Properties

• Compound Name: 3-[7-[[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formic acid
• PubChem CID: 175995498
• Molecular Formula: C30H37F5N4O5
• Molecular Weight: 628.64 g/mol
• Exact Mass: 628.27
• IUPAC Name: 3-[7-[[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formic acid
• SMILES: O=C1CCC(N2Cc3c(cccc3N(CCC3(C(F)(F)F)CC3)C3CCC(NC4CC(F)(F)C4)CC3)C2=O)C(=O)N1.O=CO
• InChI: InChI=1S/C29H35F5N4O3.CH2O2/c30-28(31)14-18(15-28)35-17-4-6-19(7-5-17)37(13-12-27(10-11-27)29(32,33)34)22-3-1-2-20-21(22)16-38(26(20)41)23-8-9-24(39)36-25(23)40;2-1-3/h1-3,17-19,23,35H,4-16H2,(H,36,39,40);1H,(H,2,3)
• InChIKey: YNWSWTIQUDCCCL-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 119.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.64
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formic acid?

The IUPAC name of 3-[7-[[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formic acid (CID 175995498) is 3-[7-[[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formic acid.

What is the SMILES notation for 3-[7-[[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formic acid?

The canonical SMILES for 3-[7-[[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formic acid is O=C1CCC(N2Cc3c(cccc3N(CCC3(C(F)(F)F)CC3)C3CCC(NC4CC(F)(F)C4)CC3)C2=O)C(=O)N1.O=CO.

What is the InChIKey of 3-[7-[[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formic acid?

The InChIKey is YNWSWTIQUDCCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F5N4O3.CH2O2/c30-28(31)14-18(15-28)35-17-4-6-19(7-5-17)37(13-12-27(10-11-27)29(32,33)34)22-3-1-2-20-21(22)16-38(26(20)41)23-8-9-24(39)36-25(23)40;2-1-3/h1-3,17-19,23,35H,4-16H2,(H,36,39,40);1H,(H,2,3).

What are the key properties of 3-[7-[[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formic acid?

3-[7-[[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formic acid has a molecular weight of 628.64 g/mol, XLogP of 4.39, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[7-[[4-[(3,3-difluorocyclobutyl)amino]cyclohexyl]-[2-[1-(trifluoromethyl)cyclopropyl]ethyl]amino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;formic acid is sourced from PubChem (CID 175995498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).