[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-cyclopropylpiperazin-1-yl)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-oxo-1-[4-(3,3,4,5,5-pentamethylpiperazin-1-yl)piperidin-1-yl]propan-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-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidin-1-yl]propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;ethane

C113H152Cl3F9N18O15 — CID 161123738

About [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-cyclopropylpiperazin-1-yl)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-oxo-1-[4-(3,3,4,5,5-pentamethylpiperazin-1-yl)piperidin-1-yl]propan-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-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidin-1-yl]propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;ethane

[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-cyclopropylpiperazin-1-yl)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-oxo-1-[4-(3,3,4,5,5-pentamethylpiperazin-1-yl)piperidin-1-yl]propan-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-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidin-1-yl]propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;ethane (PubChem CID 161123738) has the molecular formula C113H152Cl3F9N18O15 and a molecular weight of 2279.91 g/mol. Its IUPAC name is [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-cyclopropylpiperazin-1-yl)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-oxo-1-[4-(3,3,4,5,5-pentamethylpiperazin-1-yl)piperidin-1-yl]propan-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-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidin-1-yl]propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;ethane.

Molecular Properties

• Compound Name: [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-cyclopropylpiperazin-1-yl)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-oxo-1-[4-(3,3,4,5,5-pentamethylpiperazin-1-yl)piperidin-1-yl]propan-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-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidin-1-yl]propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;ethane
• PubChem CID: 161123738
• Molecular Formula: C113H152Cl3F9N18O15
• Molecular Weight: 2279.91 g/mol
• Exact Mass: 2277.06
• IUPAC Name: [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-cyclopropylpiperazin-1-yl)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-oxo-1-[4-(3,3,4,5,5-pentamethylpiperazin-1-yl)piperidin-1-yl]propan-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-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidin-1-yl]propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;ethane
• SMILES: CC.CC.CC.CN1C(C)(C)CN(C2CCN(C(=O)[C@@H](Cc3cc(Cl)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC4(CC3)OC(=O)Nc3ccccc34)CC2)CC1(C)C.C[C@@H]1CN(C2CCN(C(=O)[C@@H](Cc3cc(Cl)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC4(CC3)OC(=O)Nc3ccccc34)CC2)C[C@H](C)N1C.Nc1c(Cl)cc(C[C@@H](OC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)N2CCC(N3CCN(C4CC4)CC3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C37H48ClF3N6O5.C35H42ClF3N6O5.C35H44ClF3N6O5.3C2H6/c1-34(2)21-47(22-35(3,4)44(34)5)24-10-14-45(15-11-24)31(48)29(20-23-18-26(37(39,40)41)30(42)27(38)19-23)51-33(50)46-16-12-36(13-17-46)25-8-6-7-9-28(25)43-32(49)52-36;36-27-20-22(19-26(30(27)40)35(37,38)39)21-29(31(46)44-11-7-24(8-12-44)43-17-15-42(16-18-43)23-5-6-23)49-33(48)45-13-9-34(10-14-45)25-3-1-2-4-28(25)41-32(47)50-34;1-21-19-45(20-22(2)42(21)3)24-8-12-43(13-9-24)31(46)29(18-23-16-26(35(37,38)39)30(40)27(36)17-23)49-33(48)44-14-10-34(11-15-44)25-6-4-5-7-28(25)41-32(47)50-34;3*1-2/h6-9,18-19,24,29H,10-17,20-22,42H2,1-5H3,(H,43,49);1-4,19-20,23-24,29H,5-18,21,40H2,(H,41,47);4-7,16-17,21-22,24,29H,8-15,18-20,40H2,1-3H3,(H,41,47);3*1-2H3/t2*29-;21-,22+,29-;;;/m111.../s1
• InChIKey: ULHBHVLNYOVWPA-GUUZNMPESA-N
• XLogP: 20.29
• TPSA: 362.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2279.91
LogP ≤ 5	20.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

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-(4-cyclopropylpiperazin-1-yl)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-oxo-1-[4-(3,3,4,5,5-pentamethylpiperazin-1-yl)piperidin-1-yl]propan-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-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidin-1-yl]propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;ethane?

The IUPAC name of [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-cyclopropylpiperazin-1-yl)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-oxo-1-[4-(3,3,4,5,5-pentamethylpiperazin-1-yl)piperidin-1-yl]propan-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-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidin-1-yl]propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;ethane (CID 161123738) is [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-cyclopropylpiperazin-1-yl)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-oxo-1-[4-(3,3,4,5,5-pentamethylpiperazin-1-yl)piperidin-1-yl]propan-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-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidin-1-yl]propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;ethane.

What is the SMILES notation for [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-cyclopropylpiperazin-1-yl)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-oxo-1-[4-(3,3,4,5,5-pentamethylpiperazin-1-yl)piperidin-1-yl]propan-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-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidin-1-yl]propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;ethane?

The canonical SMILES for [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-cyclopropylpiperazin-1-yl)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-oxo-1-[4-(3,3,4,5,5-pentamethylpiperazin-1-yl)piperidin-1-yl]propan-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-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidin-1-yl]propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;ethane is CC.CC.CC.CN1C(C)(C)CN(C2CCN(C(=O)[C@@H](Cc3cc(Cl)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC4(CC3)OC(=O)Nc3ccccc34)CC2)CC1(C)C.C[C@@H]1CN(C2CCN(C(=O)[C@@H](Cc3cc(Cl)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC4(CC3)OC(=O)Nc3ccccc34)CC2)C[C@H](C)N1C.Nc1c(Cl)cc(C[C@@H](OC(=O)N2CCC3(CC2)OC(=O)Nc2ccccc23)C(=O)N2CCC(N3CCN(C4CC4)CC3)CC2)cc1C(F)(F)F.

What is the InChIKey of [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-cyclopropylpiperazin-1-yl)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-oxo-1-[4-(3,3,4,5,5-pentamethylpiperazin-1-yl)piperidin-1-yl]propan-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-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidin-1-yl]propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;ethane?

The InChIKey is ULHBHVLNYOVWPA-GUUZNMPESA-N. The full InChI is InChI=1S/C37H48ClF3N6O5.C35H42ClF3N6O5.C35H44ClF3N6O5.3C2H6/c1-34(2)21-47(22-35(3,4)44(34)5)24-10-14-45(15-11-24)31(48)29(20-23-18-26(37(39,40)41)30(42)27(38)19-23)51-33(50)46-16-12-36(13-17-46)25-8-6-7-9-28(25)43-32(49)52-36;36-27-20-22(19-26(30(27)40)35(37,38)39)21-29(31(46)44-11-7-24(8-12-44)43-17-15-42(16-18-43)23-5-6-23)49-33(48)45-13-9-34(10-14-45)25-3-1-2-4-28(25)41-32(47)50-34;1-21-19-45(20-22(2)42(21)3)24-8-12-43(13-9-24)31(46)29(18-23-16-26(35(37,38)39)30(40)27(36)17-23)49-33(48)44-14-10-34(11-15-44)25-6-4-5-7-28(25)41-32(47)50-34;3*1-2/h6-9,18-19,24,29H,10-17,20-22,42H2,1-5H3,(H,43,49);1-4,19-20,23-24,29H,5-18,21,40H2,(H,41,47);4-7,16-17,21-22,24,29H,8-15,18-20,40H2,1-3H3,(H,41,47);3*1-2H3/t2*29-;21-,22+,29-;;;/m111.../s1.

What are the key properties of [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-cyclopropylpiperazin-1-yl)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-oxo-1-[4-(3,3,4,5,5-pentamethylpiperazin-1-yl)piperidin-1-yl]propan-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-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidin-1-yl]propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;ethane?

[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-cyclopropylpiperazin-1-yl)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-oxo-1-[4-(3,3,4,5,5-pentamethylpiperazin-1-yl)piperidin-1-yl]propan-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-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidin-1-yl]propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;ethane has a molecular weight of 2279.91 g/mol, XLogP of 20.29, 16 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(4-cyclopropylpiperazin-1-yl)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-oxo-1-[4-(3,3,4,5,5-pentamethylpiperazin-1-yl)piperidin-1-yl]propan-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-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidin-1-yl]propan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;ethane is sourced from PubChem (CID 161123738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).