[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(cyclopropylmethyl)piperazin-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-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-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate

C133H157Cl4F12N19O20 — CID 158245808

About [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(cyclopropylmethyl)piperazin-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-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-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate

[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(cyclopropylmethyl)piperazin-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-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-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate (PubChem CID 158245808) has the molecular formula C133H157Cl4F12N19O20 and a molecular weight of 2711.62 g/mol. Its IUPAC name is [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(cyclopropylmethyl)piperazin-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-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-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate.

Molecular Properties

• Compound Name: [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(cyclopropylmethyl)piperazin-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-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-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate
• PubChem CID: 158245808
• Molecular Formula: C133H157Cl4F12N19O20
• Molecular Weight: 2711.62 g/mol
• Exact Mass: 2708.04
• IUPAC Name: [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(cyclopropylmethyl)piperazin-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-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-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-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.Nc1c(Cl)cc(C[C@@H](OC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)N2CCN(CC3CC3)CC2)cc1C(F)(F)F.O=C1CC2(CCN(C(=O)O[C@H](Cc3cc(Cl)c(O)c(C(F)(F)F)c3)C(=O)N3CCC(C4CCNCC4)CC3)CC2)c2ccccc2N1.O=C1CC2(CCN(C(=O)O[C@H](Cc3cc(Cl)c(O)c(C(F)(F)F)c3)C(=O)N3CCN(C4CCNCC4)CC3)CC2)c2ccccc2N1
• InChI: InChI=1S/C35H43ClF3N5O5.C34H40ClF3N4O5.C33H39ClF3N5O5.C31H35ClF3N5O5/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;35-26-18-21(17-25(30(26)44)34(36,37)38)19-28(31(45)41-13-7-23(8-14-41)22-5-11-39-12-6-22)47-32(46)42-15-9-33(10-16-42)20-29(43)40-27-4-2-1-3-24(27)33;34-25-18-21(17-24(29(25)44)33(35,36)37)19-27(30(45)41-15-13-40(14-16-41)22-5-9-38-10-6-22)47-31(46)42-11-7-32(8-12-42)20-28(43)39-26-4-2-1-3-23(26)32;32-23-16-20(15-22(26(23)36)31(33,34)35)17-25(27(41)39-13-11-38(12-14-39)18-19-5-6-19)44-29(43)40-9-7-30(8-10-40)21-3-1-2-4-24(21)37-28(42)45-30/h2-3,6-7,20-21,23,29H,1,4-5,8-19,22,40H2,(H,41,46);1-4,17-18,22-23,28,39,44H,5-16,19-20H2,(H,40,43);1-4,17-18,22,27,38,44H,5-16,19-20H2,(H,39,43);1-4,15-16,19,25H,5-14,17-18,36H2,(H,37,42)/t29-;28-;27-;25-/m1111/s1
• InChIKey: GGCHIHLIUKGUAA-DJUWDOJOSA-N
• XLogP: 21.86
• TPSA: 460.54 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 27
• Rotatable Bonds: 23
• Heavy Atoms: 188
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2711.62
LogP ≤ 5	21.86
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[4-(cyclopropylmethyl)piperazin-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-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-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate?

The IUPAC name of [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(cyclopropylmethyl)piperazin-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-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-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate (CID 158245808) is [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(cyclopropylmethyl)piperazin-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-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-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate.

What is the SMILES notation for [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(cyclopropylmethyl)piperazin-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-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-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate?

The canonical SMILES for [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(cyclopropylmethyl)piperazin-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-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-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-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.Nc1c(Cl)cc(C[C@@H](OC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)N2CCN(CC3CC3)CC2)cc1C(F)(F)F.O=C1CC2(CCN(C(=O)O[C@H](Cc3cc(Cl)c(O)c(C(F)(F)F)c3)C(=O)N3CCC(C4CCNCC4)CC3)CC2)c2ccccc2N1.O=C1CC2(CCN(C(=O)O[C@H](Cc3cc(Cl)c(O)c(C(F)(F)F)c3)C(=O)N3CCN(C4CCNCC4)CC3)CC2)c2ccccc2N1.

What is the InChIKey of [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(cyclopropylmethyl)piperazin-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-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-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate?

The InChIKey is GGCHIHLIUKGUAA-DJUWDOJOSA-N. The full InChI is InChI=1S/C35H43ClF3N5O5.C34H40ClF3N4O5.C33H39ClF3N5O5.C31H35ClF3N5O5/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;35-26-18-21(17-25(30(26)44)34(36,37)38)19-28(31(45)41-13-7-23(8-14-41)22-5-11-39-12-6-22)47-32(46)42-15-9-33(10-16-42)20-29(43)40-27-4-2-1-3-24(27)33;34-25-18-21(17-24(29(25)44)33(35,36)37)19-27(30(45)41-15-13-40(14-16-41)22-5-9-38-10-6-22)47-31(46)42-11-7-32(8-12-42)20-28(43)39-26-4-2-1-3-23(26)32;32-23-16-20(15-22(26(23)36)31(33,34)35)17-25(27(41)39-13-11-38(12-14-39)18-19-5-6-19)44-29(43)40-9-7-30(8-10-40)21-3-1-2-4-24(21)37-28(42)45-30/h2-3,6-7,20-21,23,29H,1,4-5,8-19,22,40H2,(H,41,46);1-4,17-18,22-23,28,39,44H,5-16,19-20H2,(H,40,43);1-4,17-18,22,27,38,44H,5-16,19-20H2,(H,39,43);1-4,15-16,19,25H,5-14,17-18,36H2,(H,37,42)/t29-;28-;27-;25-/m1111/s1.

What are the key properties of [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(cyclopropylmethyl)piperazin-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-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-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate?

[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(cyclopropylmethyl)piperazin-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-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-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate has a molecular weight of 2711.62 g/mol, XLogP of 21.86, 23 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(cyclopropylmethyl)piperazin-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-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-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperazin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[3-chloro-4-hydroxy-5-(trifluoromethyl)phenyl]-1-oxo-1-(4-piperidin-4-ylpiperidin-1-yl)propan-2-yl] 2-oxospiro[1,3-dihydroquinoline-4,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 158245808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).