[(2R)-3-[3-chloro-4-(methylamino)-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

C35H42ClF3N6O5 — CID 89173844

About [(2R)-3-[3-chloro-4-(methylamino)-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-[3-chloro-4-(methylamino)-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 89173844) has the molecular formula C35H42ClF3N6O5 and a molecular weight of 719.21 g/mol. Its IUPAC name is [(2R)-3-[3-chloro-4-(methylamino)-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-[3-chloro-4-(methylamino)-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: 89173844
• Molecular Formula: C35H42ClF3N6O5
• Molecular Weight: 719.21 g/mol
• Exact Mass: 718.29
• IUPAC Name: [(2R)-3-[3-chloro-4-(methylamino)-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(NC)c(C(F)(F)F)c2)OC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)CC1
• InChI: InChI=1S/C35H42ClF3N6O5/c1-4-14-43(3)19-13-41-24-9-15-44(16-10-24)31(46)29(22-23-20-26(35(37,38)39)30(40-2)27(36)21-23)49-33(48)45-17-11-34(12-18-45)25-7-5-6-8-28(25)42-32(47)50-34/h4-8,13,19-21,24,29,40-41H,1,9-12,14-18,22H2,2-3H3,(H,42,47)/b19-13-/t29-/m1/s1
• InChIKey: QCHWXQZYCUVXBR-CHLKZYANSA-N
• XLogP: 6.17
• TPSA: 115.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.21
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-3-[3-chloro-4-(methylamino)-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-[3-chloro-4-(methylamino)-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 89173844) is [(2R)-3-[3-chloro-4-(methylamino)-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-[3-chloro-4-(methylamino)-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-[3-chloro-4-(methylamino)-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(NC)c(C(F)(F)F)c2)OC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)CC1.

What is the InChIKey of [(2R)-3-[3-chloro-4-(methylamino)-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 QCHWXQZYCUVXBR-CHLKZYANSA-N. The full InChI is InChI=1S/C35H42ClF3N6O5/c1-4-14-43(3)19-13-41-24-9-15-44(16-10-24)31(46)29(22-23-20-26(35(37,38)39)30(40-2)27(36)21-23)49-33(48)45-17-11-34(12-18-45)25-7-5-6-8-28(25)42-32(47)50-34/h4-8,13,19-21,24,29,40-41H,1,9-12,14-18,22H2,2-3H3,(H,42,47)/b19-13-/t29-/m1/s1.

What are the key properties of [(2R)-3-[3-chloro-4-(methylamino)-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-[3-chloro-4-(methylamino)-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 719.21 g/mol, XLogP of 6.17, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[3-chloro-4-(methylamino)-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 89173844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).