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

C34H39F6N5O5 — CID 11571223

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

[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate (PubChem CID 11571223) has the molecular formula C34H39F6N5O5 and a molecular weight of 711.70 g/mol. Its IUPAC name is [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate.

Molecular Properties

• Compound Name: [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate
• PubChem CID: 11571223
• Molecular Formula: C34H39F6N5O5
• Molecular Weight: 711.70 g/mol
• Exact Mass: 711.29
• IUPAC Name: [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate
• SMILES: Nc1c(C(F)(F)F)cc(C[C@@H](OC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)N2CCC(N3CCCCC3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C34H39F6N5O5/c35-33(36,37)24-18-21(19-25(28(24)41)34(38,39)40)20-27(29(46)44-14-8-22(9-15-44)43-12-4-1-5-13-43)49-31(48)45-16-10-32(11-17-45)23-6-2-3-7-26(23)42-30(47)50-32/h2-3,6-7,18-19,22,27H,1,4-5,8-17,20,41H2,(H,42,47)/t27-/m1/s1
• InChIKey: OEZPNRUIJCULBK-HHHXNRCGSA-N
• XLogP: 6.38
• TPSA: 117.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	711.70
LogP ≤ 5	6.38
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-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?

The IUPAC name of [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate (CID 11571223) is [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-1-ylpiperidin-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-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?

The canonical SMILES for [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate is Nc1c(C(F)(F)F)cc(C[C@@H](OC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)N2CCC(N3CCCCC3)CC2)cc1C(F)(F)F.

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

The InChIKey is OEZPNRUIJCULBK-HHHXNRCGSA-N. The full InChI is InChI=1S/C34H39F6N5O5/c35-33(36,37)24-18-21(19-25(28(24)41)34(38,39)40)20-27(29(46)44-14-8-22(9-15-44)43-12-4-1-5-13-43)49-31(48)45-16-10-32(11-17-45)23-6-2-3-7-26(23)42-30(47)50-32/h2-3,6-7,18-19,22,27H,1,4-5,8-17,20,41H2,(H,42,47)/t27-/m1/s1.

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

[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate has a molecular weight of 711.70 g/mol, XLogP of 6.38, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 11571223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).