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

C38H48ClF3N4O5 — CID 143122927

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

[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]propan-2-yl] 3-(2-oxospiro[1H-3,1-benzoxazine-4,4'-cyclohexane]-1'-yl)propanoate (PubChem CID 143122927) has the molecular formula C38H48ClF3N4O5 and a molecular weight of 733.27 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] 3-(2-oxospiro[1H-3,1-benzoxazine-4,4'-cyclohexane]-1'-yl)propanoate.

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] 3-(2-oxospiro[1H-3,1-benzoxazine-4,4'-cyclohexane]-1'-yl)propanoate
• PubChem CID: 143122927
• Molecular Formula: C38H48ClF3N4O5
• Molecular Weight: 733.27 g/mol
• Exact Mass: 732.33
• 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] 3-(2-oxospiro[1H-3,1-benzoxazine-4,4'-cyclohexane]-1'-yl)propanoate
• SMILES: Nc1c(Cl)cc(C[C@@H](OC(=O)CCC2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)N2CCC(CCN3CCCCC3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C38H48ClF3N4O5/c39-30-23-27(22-29(34(30)43)38(40,41)42)24-32(35(48)46-20-13-26(14-21-46)12-19-45-17-4-1-5-18-45)50-33(47)9-8-25-10-15-37(16-11-25)28-6-2-3-7-31(28)44-36(49)51-37/h2-3,6-7,22-23,25-26,32H,1,4-5,8-21,24,43H2,(H,44,49)/t25?,32-,37?/m1/s1
• InChIKey: HCMPAQULUNYZKS-BXMYTUBSSA-N
• XLogP: 7.94
• TPSA: 114.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.27
LogP ≤ 5	7.94
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] 3-(2-oxospiro[1H-3,1-benzoxazine-4,4'-cyclohexane]-1'-yl)propanoate?

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] 3-(2-oxospiro[1H-3,1-benzoxazine-4,4'-cyclohexane]-1'-yl)propanoate (CID 143122927) is [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]propan-2-yl] 3-(2-oxospiro[1H-3,1-benzoxazine-4,4'-cyclohexane]-1'-yl)propanoate.

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] 3-(2-oxospiro[1H-3,1-benzoxazine-4,4'-cyclohexane]-1'-yl)propanoate?

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] 3-(2-oxospiro[1H-3,1-benzoxazine-4,4'-cyclohexane]-1'-yl)propanoate is Nc1c(Cl)cc(C[C@@H](OC(=O)CCC2CCC3(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] 3-(2-oxospiro[1H-3,1-benzoxazine-4,4'-cyclohexane]-1'-yl)propanoate?

The InChIKey is HCMPAQULUNYZKS-BXMYTUBSSA-N. The full InChI is InChI=1S/C38H48ClF3N4O5/c39-30-23-27(22-29(34(30)43)38(40,41)42)24-32(35(48)46-20-13-26(14-21-46)12-19-45-17-4-1-5-18-45)50-33(47)9-8-25-10-15-37(16-11-25)28-6-2-3-7-31(28)44-36(49)51-37/h2-3,6-7,22-23,25-26,32H,1,4-5,8-21,24,43H2,(H,44,49)/t25?,32-,37?/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] 3-(2-oxospiro[1H-3,1-benzoxazine-4,4'-cyclohexane]-1'-yl)propanoate?

[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-[4-(2-piperidin-1-ylethyl)piperidin-1-yl]propan-2-yl] 3-(2-oxospiro[1H-3,1-benzoxazine-4,4'-cyclohexane]-1'-yl)propanoate has a molecular weight of 733.27 g/mol, XLogP of 7.94, 10 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] 3-(2-oxospiro[1H-3,1-benzoxazine-4,4'-cyclohexane]-1'-yl)propanoate is sourced from PubChem (CID 143122927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).