1'-[[(2R)-3-[4-amino-3-(1,1-difluoroprop-2-enyl)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl]oxymethyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one

C35H43F5N6O4 — CID 143122933

About 1'-[[(2R)-3-[4-amino-3-(1,1-difluoroprop-2-enyl)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl]oxymethyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one

1'-[[(2R)-3-[4-amino-3-(1,1-difluoroprop-2-enyl)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl]oxymethyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one (PubChem CID 143122933) has the molecular formula C35H43F5N6O4 and a molecular weight of 706.76 g/mol. Its IUPAC name is 1'-[[(2R)-3-[4-amino-3-(1,1-difluoroprop-2-enyl)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl]oxymethyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one.

Molecular Properties

• Compound Name: 1'-[[(2R)-3-[4-amino-3-(1,1-difluoroprop-2-enyl)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl]oxymethyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one
• PubChem CID: 143122933
• Molecular Formula: C35H43F5N6O4
• Molecular Weight: 706.76 g/mol
• Exact Mass: 706.33
• IUPAC Name: 1'-[[(2R)-3-[4-amino-3-(1,1-difluoroprop-2-enyl)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl]oxymethyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one
• SMILES: C=CC(F)(F)c1cc(C[C@@H](OCN2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)N2CCN(C3CCNCC3)CC2)cc(C(F)(F)F)c1N
• InChI: InChI=1S/C35H43F5N6O4/c1-2-34(36,37)26-19-23(20-27(30(26)41)35(38,39)40)21-29(31(47)46-17-15-45(16-18-46)24-7-11-42-12-8-24)49-22-44-13-9-33(10-14-44)25-5-3-4-6-28(25)43-32(48)50-33/h2-6,19-20,24,29,42H,1,7-18,21-22,41H2,(H,43,48)/t29-/m1/s1
• InChIKey: DLZQPGHXGMJWPX-GDLZYMKVSA-N
• XLogP: 4.90
• TPSA: 112.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	706.76
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
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 1'-[[(2R)-3-[4-amino-3-(1,1-difluoroprop-2-enyl)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl]oxymethyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one?

The IUPAC name of 1'-[[(2R)-3-[4-amino-3-(1,1-difluoroprop-2-enyl)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl]oxymethyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one (CID 143122933) is 1'-[[(2R)-3-[4-amino-3-(1,1-difluoroprop-2-enyl)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl]oxymethyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one.

What is the SMILES notation for 1'-[[(2R)-3-[4-amino-3-(1,1-difluoroprop-2-enyl)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl]oxymethyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one?

The canonical SMILES for 1'-[[(2R)-3-[4-amino-3-(1,1-difluoroprop-2-enyl)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl]oxymethyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one is C=CC(F)(F)c1cc(C[C@@H](OCN2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)N2CCN(C3CCNCC3)CC2)cc(C(F)(F)F)c1N.

What is the InChIKey of 1'-[[(2R)-3-[4-amino-3-(1,1-difluoroprop-2-enyl)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl]oxymethyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one?

The InChIKey is DLZQPGHXGMJWPX-GDLZYMKVSA-N. The full InChI is InChI=1S/C35H43F5N6O4/c1-2-34(36,37)26-19-23(20-27(30(26)41)35(38,39)40)21-29(31(47)46-17-15-45(16-18-46)24-7-11-42-12-8-24)49-22-44-13-9-33(10-14-44)25-5-3-4-6-28(25)43-32(48)50-33/h2-6,19-20,24,29,42H,1,7-18,21-22,41H2,(H,43,48)/t29-/m1/s1.

What are the key properties of 1'-[[(2R)-3-[4-amino-3-(1,1-difluoroprop-2-enyl)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl]oxymethyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one?

1'-[[(2R)-3-[4-amino-3-(1,1-difluoroprop-2-enyl)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl]oxymethyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one has a molecular weight of 706.76 g/mol, XLogP of 4.90, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[[(2R)-3-[4-amino-3-(1,1-difluoroprop-2-enyl)-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl]oxymethyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one is sourced from PubChem (CID 143122933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).