N-[3-[[2-[(2S)-1'-[2-[(5R)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propyl]-5-chloro-2-methoxy-N-methyl-4-[[6-[methyl(2-piperidin-1-ylethyl)amino]-6-oxohexyl]amino]benzamide

C62H77ClF7N7O7 — CID 87106808

About N-[3-[[2-[(2S)-1'-[2-[(5R)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propyl]-5-chloro-2-methoxy-N-methyl-4-[[6-[methyl(2-piperidin-1-ylethyl)amino]-6-oxohexyl]amino]benzamide

N-[3-[[2-[(2S)-1'-[2-[(5R)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propyl]-5-chloro-2-methoxy-N-methyl-4-[[6-[methyl(2-piperidin-1-ylethyl)amino]-6-oxohexyl]amino]benzamide (PubChem CID 87106808) has the molecular formula C62H77ClF7N7O7 and a molecular weight of 1200.78 g/mol. Its IUPAC name is N-[3-[[2-[(2S)-1'-[2-[(5R)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propyl]-5-chloro-2-methoxy-N-methyl-4-[[6-[methyl(2-piperidin-1-ylethyl)amino]-6-oxohexyl]amino]benzamide.

Molecular Properties

• Compound Name: N-[3-[[2-[(2S)-1'-[2-[(5R)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propyl]-5-chloro-2-methoxy-N-methyl-4-[[6-[methyl(2-piperidin-1-ylethyl)amino]-6-oxohexyl]amino]benzamide
• PubChem CID: 87106808
• Molecular Formula: C62H77ClF7N7O7
• Molecular Weight: 1200.78 g/mol
• Exact Mass: 1199.55
• IUPAC Name: N-[3-[[2-[(2S)-1'-[2-[(5R)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propyl]-5-chloro-2-methoxy-N-methyl-4-[[6-[methyl(2-piperidin-1-ylethyl)amino]-6-oxohexyl]amino]benzamide
• SMILES: COc1cc(NCCCCCC(=O)N(C)CCN2CCCCC2)c(Cl)cc1C(=O)N(C)CCCN(C)C(=O)CO[C@H]1Cc2ccccc2C12CCN(CC[C@@]1(c3ccc(F)cc3)CN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CO1)CC2
• InChI: InChI=1S/C62H77ClF7N7O7/c1-72(25-13-26-74(3)58(81)49-38-51(63)52(39-53(49)82-4)71-24-10-5-7-16-55(78)73(2)32-33-75-27-11-6-12-28-75)56(79)40-83-54-36-43-14-8-9-15-50(43)59(54)21-29-76(30-22-59)31-23-60(45-17-19-48(64)20-18-45)41-77(42-84-60)57(80)44-34-46(61(65,66)67)37-47(35-44)62(68,69)70/h8-9,14-15,17-20,34-35,37-39,54,71H,5-7,10-13,16,21-33,36,40-42H2,1-4H3/t54-,60-/m0/s1
• InChIKey: GATQHFQKHLBNES-ZEFBZNNLSA-N
• XLogP: 10.75
• TPSA: 127.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 24
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1200.78
LogP ≤ 5	10.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[(2S)-1'-[2-[(5R)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propyl]-5-chloro-2-methoxy-N-methyl-4-[[6-[methyl(2-piperidin-1-ylethyl)amino]-6-oxohexyl]amino]benzamide?

The IUPAC name of N-[3-[[2-[(2S)-1'-[2-[(5R)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propyl]-5-chloro-2-methoxy-N-methyl-4-[[6-[methyl(2-piperidin-1-ylethyl)amino]-6-oxohexyl]amino]benzamide (CID 87106808) is N-[3-[[2-[(2S)-1'-[2-[(5R)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propyl]-5-chloro-2-methoxy-N-methyl-4-[[6-[methyl(2-piperidin-1-ylethyl)amino]-6-oxohexyl]amino]benzamide.

What is the SMILES notation for N-[3-[[2-[(2S)-1'-[2-[(5R)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propyl]-5-chloro-2-methoxy-N-methyl-4-[[6-[methyl(2-piperidin-1-ylethyl)amino]-6-oxohexyl]amino]benzamide?

The canonical SMILES for N-[3-[[2-[(2S)-1'-[2-[(5R)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propyl]-5-chloro-2-methoxy-N-methyl-4-[[6-[methyl(2-piperidin-1-ylethyl)amino]-6-oxohexyl]amino]benzamide is COc1cc(NCCCCCC(=O)N(C)CCN2CCCCC2)c(Cl)cc1C(=O)N(C)CCCN(C)C(=O)CO[C@H]1Cc2ccccc2C12CCN(CC[C@@]1(c3ccc(F)cc3)CN(C(=O)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)CO1)CC2.

What is the InChIKey of N-[3-[[2-[(2S)-1'-[2-[(5R)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propyl]-5-chloro-2-methoxy-N-methyl-4-[[6-[methyl(2-piperidin-1-ylethyl)amino]-6-oxohexyl]amino]benzamide?

The InChIKey is GATQHFQKHLBNES-ZEFBZNNLSA-N. The full InChI is InChI=1S/C62H77ClF7N7O7/c1-72(25-13-26-74(3)58(81)49-38-51(63)52(39-53(49)82-4)71-24-10-5-7-16-55(78)73(2)32-33-75-27-11-6-12-28-75)56(79)40-83-54-36-43-14-8-9-15-50(43)59(54)21-29-76(30-22-59)31-23-60(45-17-19-48(64)20-18-45)41-77(42-84-60)57(80)44-34-46(61(65,66)67)37-47(35-44)62(68,69)70/h8-9,14-15,17-20,34-35,37-39,54,71H,5-7,10-13,16,21-33,36,40-42H2,1-4H3/t54-,60-/m0/s1.

What are the key properties of N-[3-[[2-[(2S)-1'-[2-[(5R)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propyl]-5-chloro-2-methoxy-N-methyl-4-[[6-[methyl(2-piperidin-1-ylethyl)amino]-6-oxohexyl]amino]benzamide?

N-[3-[[2-[(2S)-1'-[2-[(5R)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propyl]-5-chloro-2-methoxy-N-methyl-4-[[6-[methyl(2-piperidin-1-ylethyl)amino]-6-oxohexyl]amino]benzamide has a molecular weight of 1200.78 g/mol, XLogP of 10.75, 24 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[(2S)-1'-[2-[(5R)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]propyl]-5-chloro-2-methoxy-N-methyl-4-[[6-[methyl(2-piperidin-1-ylethyl)amino]-6-oxohexyl]amino]benzamide is sourced from PubChem (CID 87106808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).