[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate

C35H43ClF3N5O5 — CID 58977059

About [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate

[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate (PubChem CID 58977059) has the molecular formula C35H43ClF3N5O5 and a molecular weight of 706.21 g/mol. Its IUPAC name is [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate.

Molecular Properties

• Compound Name: [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate
• PubChem CID: 58977059
• Molecular Formula: C35H43ClF3N5O5
• Molecular Weight: 706.21 g/mol
• Exact Mass: 705.29
• IUPAC Name: [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate
• SMILES: Nc1c(Cl)cc(C[C@@H](OC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)N2CCC(CCN3CCCCC3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C35H43ClF3N5O5/c36-27-21-24(20-26(30(27)40)35(37,38)39)22-29(31(45)43-16-9-23(10-17-43)8-15-42-13-4-1-5-14-42)48-33(47)44-18-11-34(12-19-44)25-6-2-3-7-28(25)41-32(46)49-34/h2-3,6-7,20-21,23,29H,1,4-5,8-19,22,40H2,(H,41,46)/t29-/m1/s1
• InChIKey: CGRSUORIOQBSBQ-GDLZYMKVSA-N
• XLogP: 6.66
• TPSA: 117.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.21
LogP ≤ 5	6.66
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 [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?

The IUPAC name of [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate (CID 58977059) is [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate.

What is the SMILES notation for [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?

The canonical SMILES for [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate is Nc1c(Cl)cc(C[C@@H](OC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)N2CCC(CCN3CCCCC3)CC2)cc1C(F)(F)F.

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

The InChIKey is CGRSUORIOQBSBQ-GDLZYMKVSA-N. The full InChI is InChI=1S/C35H43ClF3N5O5/c36-27-21-24(20-26(30(27)40)35(37,38)39)22-29(31(45)43-16-9-23(10-17-43)8-15-42-13-4-1-5-14-42)48-33(47)44-18-11-34(12-19-44)25-6-2-3-7-28(25)41-32(46)49-34/h2-3,6-7,20-21,23,29H,1,4-5,8-19,22,40H2,(H,41,46)/t29-/m1/s1.

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

[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate has a molecular weight of 706.21 g/mol, XLogP of 6.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 58977059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).