[(2R)-3-[4-amino-3-(1,1-difluoroprop-2-enyl)-5-(trifluoromethyl)phenyl]-1-[4-(2-aminoethylamino)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate

C33H39F5N6O5 — CID 143122926

About [(2R)-3-[4-amino-3-(1,1-difluoroprop-2-enyl)-5-(trifluoromethyl)phenyl]-1-[4-(2-aminoethylamino)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate

[(2R)-3-[4-amino-3-(1,1-difluoroprop-2-enyl)-5-(trifluoromethyl)phenyl]-1-[4-(2-aminoethylamino)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate (PubChem CID 143122926) has the molecular formula C33H39F5N6O5 and a molecular weight of 694.70 g/mol. Its IUPAC name is [(2R)-3-[4-amino-3-(1,1-difluoroprop-2-enyl)-5-(trifluoromethyl)phenyl]-1-[4-(2-aminoethylamino)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate.

Molecular Properties

• Compound Name: [(2R)-3-[4-amino-3-(1,1-difluoroprop-2-enyl)-5-(trifluoromethyl)phenyl]-1-[4-(2-aminoethylamino)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate
• PubChem CID: 143122926
• Molecular Formula: C33H39F5N6O5
• Molecular Weight: 694.70 g/mol
• Exact Mass: 694.29
• IUPAC Name: [(2R)-3-[4-amino-3-(1,1-difluoroprop-2-enyl)-5-(trifluoromethyl)phenyl]-1-[4-(2-aminoethylamino)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate
• SMILES: C=CC(F)(F)c1cc(C[C@@H](OC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)N2CCC(NCCN)CC2)cc(C(F)(F)F)c1N
• InChI: InChI=1S/C33H39F5N6O5/c1-2-32(34,35)23-17-20(18-24(27(23)40)33(36,37)38)19-26(28(45)43-13-7-21(8-14-43)41-12-11-39)48-30(47)44-15-9-31(10-16-44)22-5-3-4-6-25(22)42-29(46)49-31/h2-6,17-18,21,26,41H,1,7-16,19,39-40H2,(H,42,46)/t26-/m1/s1
• InChIKey: KYPADBZQDBYHMS-AREMUKBSSA-N
• XLogP: 4.71
• TPSA: 152.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	694.70
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[4-amino-3-(1,1-difluoroprop-2-enyl)-5-(trifluoromethyl)phenyl]-1-[4-(2-aminoethylamino)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?

The IUPAC name of [(2R)-3-[4-amino-3-(1,1-difluoroprop-2-enyl)-5-(trifluoromethyl)phenyl]-1-[4-(2-aminoethylamino)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate (CID 143122926) is [(2R)-3-[4-amino-3-(1,1-difluoroprop-2-enyl)-5-(trifluoromethyl)phenyl]-1-[4-(2-aminoethylamino)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate.

What is the SMILES notation for [(2R)-3-[4-amino-3-(1,1-difluoroprop-2-enyl)-5-(trifluoromethyl)phenyl]-1-[4-(2-aminoethylamino)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?

The canonical SMILES for [(2R)-3-[4-amino-3-(1,1-difluoroprop-2-enyl)-5-(trifluoromethyl)phenyl]-1-[4-(2-aminoethylamino)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate is C=CC(F)(F)c1cc(C[C@@H](OC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)N2CCC(NCCN)CC2)cc(C(F)(F)F)c1N.

What is the InChIKey of [(2R)-3-[4-amino-3-(1,1-difluoroprop-2-enyl)-5-(trifluoromethyl)phenyl]-1-[4-(2-aminoethylamino)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?

The InChIKey is KYPADBZQDBYHMS-AREMUKBSSA-N. The full InChI is InChI=1S/C33H39F5N6O5/c1-2-32(34,35)23-17-20(18-24(27(23)40)33(36,37)38)19-26(28(45)43-13-7-21(8-14-43)41-12-11-39)48-30(47)44-15-9-31(10-16-44)22-5-3-4-6-25(22)42-29(46)49-31/h2-6,17-18,21,26,41H,1,7-16,19,39-40H2,(H,42,46)/t26-/m1/s1.

What are the key properties of [(2R)-3-[4-amino-3-(1,1-difluoroprop-2-enyl)-5-(trifluoromethyl)phenyl]-1-[4-(2-aminoethylamino)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?

[(2R)-3-[4-amino-3-(1,1-difluoroprop-2-enyl)-5-(trifluoromethyl)phenyl]-1-[4-(2-aminoethylamino)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate has a molecular weight of 694.70 g/mol, XLogP of 4.71, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[4-amino-3-(1,1-difluoroprop-2-enyl)-5-(trifluoromethyl)phenyl]-1-[4-(2-aminoethylamino)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 143122926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).