[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;ethane

C109H139F18N17O15 — CID 158513193

About [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;ethane

[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;ethane (PubChem CID 158513193) has the molecular formula C109H139F18N17O15 and a molecular weight of 2269.38 g/mol. Its IUPAC name is [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;ethane.

Molecular Properties

• Compound Name: [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;ethane
• PubChem CID: 158513193
• Molecular Formula: C109H139F18N17O15
• Molecular Weight: 2269.38 g/mol
• Exact Mass: 2268.03
• IUPAC Name: [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;ethane
• SMILES: CC.CC.CC.CN1CCC(C2CCN(C(=O)[C@@H](Cc3cc(C(F)(F)F)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC4(CC3)OC(=O)Nc3ccccc34)CC2)CC1.CN1CCC(N2CCN(C(=O)[C@@H](Cc3cc(C(F)(F)F)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC4(CC3)OC(=O)Nc3ccccc34)CC2)CC1.CN1CCN(C2CCN(C(=O)[C@@H](Cc3cc(C(F)(F)F)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC4(CC3)OC(=O)Nc3ccccc34)CC2)CC1
• InChI: InChI=1S/C35H41F6N5O5.2C34H40F6N6O5.3C2H6/c1-44-12-6-22(7-13-44)23-8-14-45(15-9-23)30(47)28(20-21-18-25(34(36,37)38)29(42)26(19-21)35(39,40)41)50-32(49)46-16-10-33(11-17-46)24-4-2-3-5-27(24)43-31(48)51-33;1-43-14-16-44(17-15-43)22-6-10-45(11-7-22)29(47)27(20-21-18-24(33(35,36)37)28(41)25(19-21)34(38,39)40)50-31(49)46-12-8-32(9-13-46)23-4-2-3-5-26(23)42-30(48)51-32;1-43-10-6-22(7-11-43)44-14-16-45(17-15-44)29(47)27(20-21-18-24(33(35,36)37)28(41)25(19-21)34(38,39)40)50-31(49)46-12-8-32(9-13-46)23-4-2-3-5-26(23)42-30(48)51-32;3*1-2/h2-5,18-19,22-23,28H,6-17,20,42H2,1H3,(H,43,48);2*2-5,18-19,22,27H,6-17,20,41H2,1H3,(H,42,48);3*1-2H3/t28-;2*27-;;;/m111.../s1
• InChIKey: HLHUFOGSZAWELV-PCCJFEAWSA-N
• XLogP: 19.86
• TPSA: 358.80 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 23
• Rotatable Bonds: 15
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2269.38
LogP ≤ 5	19.86
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	23

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-3,5-bis(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;ethane?

The IUPAC name of [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;ethane (CID 158513193) is [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;ethane.

What is the SMILES notation for [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;ethane?

The canonical SMILES for [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;ethane is CC.CC.CC.CN1CCC(C2CCN(C(=O)[C@@H](Cc3cc(C(F)(F)F)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC4(CC3)OC(=O)Nc3ccccc34)CC2)CC1.CN1CCC(N2CCN(C(=O)[C@@H](Cc3cc(C(F)(F)F)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC4(CC3)OC(=O)Nc3ccccc34)CC2)CC1.CN1CCN(C2CCN(C(=O)[C@@H](Cc3cc(C(F)(F)F)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC4(CC3)OC(=O)Nc3ccccc34)CC2)CC1.

What is the InChIKey of [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;ethane?

The InChIKey is HLHUFOGSZAWELV-PCCJFEAWSA-N. The full InChI is InChI=1S/C35H41F6N5O5.2C34H40F6N6O5.3C2H6/c1-44-12-6-22(7-13-44)23-8-14-45(15-9-23)30(47)28(20-21-18-25(34(36,37)38)29(42)26(19-21)35(39,40)41)50-32(49)46-16-10-33(11-17-46)24-4-2-3-5-27(24)43-31(48)51-33;1-43-14-16-44(17-15-43)22-6-10-45(11-7-22)29(47)27(20-21-18-24(33(35,36)37)28(41)25(19-21)34(38,39)40)50-31(49)46-12-8-32(9-13-46)23-4-2-3-5-26(23)42-30(48)51-32;1-43-10-6-22(7-11-43)44-14-16-45(17-15-44)29(47)27(20-21-18-24(33(35,36)37)28(41)25(19-21)34(38,39)40)50-31(49)46-12-8-32(9-13-46)23-4-2-3-5-26(23)42-30(48)51-32;3*1-2/h2-5,18-19,22-23,28H,6-17,20,42H2,1H3,(H,43,48);2*2-5,18-19,22,27H,6-17,20,41H2,1H3,(H,42,48);3*1-2H3/t28-;2*27-;;;/m111.../s1.

What are the key properties of [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;ethane?

[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;ethane has a molecular weight of 2269.38 g/mol, XLogP of 19.86, 15 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;[(2R)-3-[4-amino-3,5-bis(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl] 2-oxospiro[1H-3,1-benzoxazine-4,4'-piperidine]-1'-carboxylate;ethane is sourced from PubChem (CID 158513193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).