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

C₃₃H₄₁ClF₃N₅O₄ — CID 143123009

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

1'-[[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]oxymethyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one (PubChem CID 143123009) has the molecular formula C₃₃H₄₁ClF₃N₅O₄ and a molecular weight of 664.17 g/mol. Its IUPAC name is 1'-[[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-1-ylpiperidin-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-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]oxymethyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one
• PubChem CID: 143123009
• Molecular Formula: C₃₃H₄₁ClF₃N₅O₄
• Molecular Weight: 664.17 g/mol
• Exact Mass: 663.28
• IUPAC Name: 1'-[[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]oxymethyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one
• SMILES: Nc1c(Cl)cc(C[C@@H](OCN2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)N2CCC(N3CCCCC3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C33H41ClF3N5O4/c34-26-19-22(18-25(29(26)38)33(35,36)37)20-28(30(43)42-14-8-23(9-15-42)41-12-4-1-5-13-41)45-21-40-16-10-32(11-17-40)24-6-2-3-7-27(24)39-31(44)46-32/h2-3,6-7,18-19,23,28H,1,4-5,8-17,20-21,38H2,(H,39,44)/t28-/m1/s1
• InChIKey: XAUBRYZZLNSLGH-MUUNZHRXSA-N
• XLogP: 5.86
• TPSA: 100.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.17
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1'-[[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-1-ylpiperidin-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-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]oxymethyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one (CID 143123009) is 1'-[[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-1-ylpiperidin-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-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-1-ylpiperidin-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-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]oxymethyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one is Nc1c(Cl)cc(C[C@@H](OCN2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)N2CCC(N3CCCCC3)CC2)cc1C(F)(F)F.

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

The InChIKey is XAUBRYZZLNSLGH-MUUNZHRXSA-N. The full InChI is InChI=1S/C33H41ClF3N5O4/c34-26-19-22(18-25(29(26)38)33(35,36)37)20-28(30(43)42-14-8-23(9-15-42)41-12-4-1-5-13-41)45-21-40-16-10-32(11-17-40)24-6-2-3-7-27(24)39-31(44)46-32/h2-3,6-7,18-19,23,28H,1,4-5,8-17,20-21,38H2,(H,39,44)/t28-/m1/s1.

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

1'-[[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]oxymethyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one has a molecular weight of 664.17 g/mol, XLogP of 5.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1'-[[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]oxymethyl]spiro[1H-3,1-benzoxazine-4,4'-piperidine]-2-one is sourced from PubChem (CID 143123009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143123009 — identifiers, structure, computed properties (public domain)

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