[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamic acid

C21H21F4N3O4 — CID 175893552

About [3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamic acid

[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamic acid (PubChem CID 175893552) has the molecular formula C21H21F4N3O4 and a molecular weight of 455.41 g/mol. Its IUPAC name is [3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamic acid.

Molecular Properties

• Compound Name: [3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamic acid
• PubChem CID: 175893552
• Molecular Formula: C21H21F4N3O4
• Molecular Weight: 455.41 g/mol
• Exact Mass: 455.15
• IUPAC Name: [3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamic acid
• SMILES: O=C1CCC(c2c(F)cc(N3CC(N(C(=O)O)C45CC(C(F)F)(C4)C5)C3)cc2F)C(=O)N1
• InChI: InChI=1S/C21H21F4N3O4/c22-13-3-10(4-14(23)16(13)12-1-2-15(29)26-17(12)30)27-5-11(6-27)28(19(31)32)21-7-20(8-21,9-21)18(24)25/h3-4,11-12,18H,1-2,5-9H2,(H,31,32)(H,26,29,30)
• InChIKey: ALPKEIOJEPWVEB-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 89.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.41
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamic acid?

The IUPAC name of [3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamic acid (CID 175893552) is [3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamic acid.

What is the SMILES notation for [3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamic acid?

The canonical SMILES for [3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamic acid is O=C1CCC(c2c(F)cc(N3CC(N(C(=O)O)C45CC(C(F)F)(C4)C5)C3)cc2F)C(=O)N1.

What is the InChIKey of [3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamic acid?

The InChIKey is ALPKEIOJEPWVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N3O4/c22-13-3-10(4-14(23)16(13)12-1-2-15(29)26-17(12)30)27-5-11(6-27)28(19(31)32)21-7-20(8-21,9-21)18(24)25/h3-4,11-12,18H,1-2,5-9H2,(H,31,32)(H,26,29,30).

What are the key properties of [3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamic acid?

[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamic acid has a molecular weight of 455.41 g/mol, XLogP of 2.84, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]-[1-[4-(2,6-dioxopiperidin-3-yl)-3,5-difluorophenyl]azetidin-3-yl]carbamic acid is sourced from PubChem (CID 175893552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).