[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[[(Z)-2-[methyl(prop-2-enyl)amino]ethenyl]amino]piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate

C34H40ClF3N6O5 — CID 89173855

About [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[[(Z)-2-[methyl(prop-2-enyl)amino]ethenyl]amino]piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate

[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[[(Z)-2-[methyl(prop-2-enyl)amino]ethenyl]amino]piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate (PubChem CID 89173855) has the molecular formula C34H40ClF3N6O5 and a molecular weight of 705.18 g/mol. Its IUPAC name is [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[[(Z)-2-[methyl(prop-2-enyl)amino]ethenyl]amino]piperidin-1-yl]-1-oxopropan-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-[4-[[(Z)-2-[methyl(prop-2-enyl)amino]ethenyl]amino]piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate
• PubChem CID: 89173855
• Molecular Formula: C34H40ClF3N6O5
• Molecular Weight: 705.18 g/mol
• Exact Mass: 704.27
• IUPAC Name: [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[[(Z)-2-[methyl(prop-2-enyl)amino]ethenyl]amino]piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate
• SMILES: C=CCN(C)/C=C\NC1CCN(C(=O)[C@@H](Cc2cc(Cl)c(N)c(C(F)(F)F)c2)OC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)CC1
• InChI: InChI=1S/C34H40ClF3N6O5/c1-3-13-42(2)18-12-40-23-8-14-43(15-9-23)30(45)28(21-22-19-25(34(36,37)38)29(39)26(35)20-22)48-32(47)44-16-10-33(11-17-44)24-6-4-5-7-27(24)41-31(46)49-33/h3-7,12,18-20,23,28,40H,1,8-11,13-17,21,39H2,2H3,(H,41,46)/b18-12-/t28-/m1/s1
• InChIKey: WLKUYVNACAMTDV-RWGGGYKLSA-N
• XLogP: 5.71
• TPSA: 129.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.18
LogP ≤ 5	5.71
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 [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[[(Z)-2-[methyl(prop-2-enyl)amino]ethenyl]amino]piperidin-1-yl]-1-oxopropan-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-[4-[[(Z)-2-[methyl(prop-2-enyl)amino]ethenyl]amino]piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate (CID 89173855) is [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[[(Z)-2-[methyl(prop-2-enyl)amino]ethenyl]amino]piperidin-1-yl]-1-oxopropan-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-[4-[[(Z)-2-[methyl(prop-2-enyl)amino]ethenyl]amino]piperidin-1-yl]-1-oxopropan-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-[4-[[(Z)-2-[methyl(prop-2-enyl)amino]ethenyl]amino]piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate is C=CCN(C)/C=C\NC1CCN(C(=O)[C@@H](Cc2cc(Cl)c(N)c(C(F)(F)F)c2)OC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)CC1.

What is the InChIKey of [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[[(Z)-2-[methyl(prop-2-enyl)amino]ethenyl]amino]piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?

The InChIKey is WLKUYVNACAMTDV-RWGGGYKLSA-N. The full InChI is InChI=1S/C34H40ClF3N6O5/c1-3-13-42(2)18-12-40-23-8-14-43(15-9-23)30(45)28(21-22-19-25(34(36,37)38)29(39)26(35)20-22)48-32(47)44-16-10-33(11-17-44)24-6-4-5-7-27(24)41-31(46)49-33/h3-7,12,18-20,23,28,40H,1,8-11,13-17,21,39H2,2H3,(H,41,46)/b18-12-/t28-/m1/s1.

What are the key properties of [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[[(Z)-2-[methyl(prop-2-enyl)amino]ethenyl]amino]piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate?

[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[[(Z)-2-[methyl(prop-2-enyl)amino]ethenyl]amino]piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate has a molecular weight of 705.18 g/mol, XLogP of 5.71, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[[(Z)-2-[methyl(prop-2-enyl)amino]ethenyl]amino]piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 89173855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).