[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[4-(3-butoxy-3-oxopropyl)piperidin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-[4-[4-(3-oxo-3-pentoxypropyl)piperidin-1-yl]piperidin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

C85H114Cl2F6N12O12 — CID 159532069

About [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[4-(3-butoxy-3-oxopropyl)piperidin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-[4-[4-(3-oxo-3-pentoxypropyl)piperidin-1-yl]piperidin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate

[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[4-(3-butoxy-3-oxopropyl)piperidin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-[4-[4-(3-oxo-3-pentoxypropyl)piperidin-1-yl]piperidin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (PubChem CID 159532069) has the molecular formula C85H114Cl2F6N12O12 and a molecular weight of 1680.81 g/mol. Its IUPAC name is [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[4-(3-butoxy-3-oxopropyl)piperidin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-[4-[4-(3-oxo-3-pentoxypropyl)piperidin-1-yl]piperidin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[4-(3-butoxy-3-oxopropyl)piperidin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-[4-[4-(3-oxo-3-pentoxypropyl)piperidin-1-yl]piperidin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• PubChem CID: 159532069
• Molecular Formula: C85H114Cl2F6N12O12
• Molecular Weight: 1680.81 g/mol
• Exact Mass: 1678.80
• IUPAC Name: [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[4-(3-butoxy-3-oxopropyl)piperidin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-[4-[4-(3-oxo-3-pentoxypropyl)piperidin-1-yl]piperidin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate
• SMILES: CCCCCOC(=O)CCC1CCN(C2CCN(C(=O)[C@@H](Cc3cc(Cl)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1.CCCCOC(=O)CCC1CCN(C2CCN(C(=O)[C@@H](Cc3cc(Cl)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1
• InChI: InChI=1S/C43H58ClF3N6O6.C42H56ClF3N6O6/c1-2-3-6-25-58-38(54)10-9-29-11-18-50(19-12-29)32-14-20-51(21-15-32)40(55)37(28-30-26-34(43(45,46)47)39(48)35(44)27-30)59-42(57)52-22-16-33(17-23-52)53-24-13-31-7-4-5-8-36(31)49-41(53)56;1-2-3-24-57-37(53)9-8-28-10-17-49(18-11-28)31-13-19-50(20-14-31)39(54)36(27-29-25-33(42(44,45)46)38(47)34(43)26-29)58-41(56)51-21-15-32(16-22-51)52-23-12-30-6-4-5-7-35(30)48-40(52)55/h4-5,7-8,26-27,29,32-33,37H,2-3,6,9-25,28,48H2,1H3,(H,49,56);4-7,25-26,28,31-32,36H,2-3,8-24,27,47H2,1H3,(H,48,55)/t37-;36-/m11/s1
• InChIKey: MDCXIGRWZLKAFY-GWDGEFFWSA-N
• XLogP: 15.13
• TPSA: 275.50 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1680.81
LogP ≤ 5	15.13
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(3-butoxy-3-oxopropyl)piperidin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-[4-[4-(3-oxo-3-pentoxypropyl)piperidin-1-yl]piperidin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The IUPAC name of [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[4-(3-butoxy-3-oxopropyl)piperidin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-[4-[4-(3-oxo-3-pentoxypropyl)piperidin-1-yl]piperidin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate (CID 159532069) is [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[4-(3-butoxy-3-oxopropyl)piperidin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-[4-[4-(3-oxo-3-pentoxypropyl)piperidin-1-yl]piperidin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate.

What is the SMILES notation for [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[4-(3-butoxy-3-oxopropyl)piperidin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-[4-[4-(3-oxo-3-pentoxypropyl)piperidin-1-yl]piperidin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The canonical SMILES for [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[4-(3-butoxy-3-oxopropyl)piperidin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-[4-[4-(3-oxo-3-pentoxypropyl)piperidin-1-yl]piperidin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is CCCCCOC(=O)CCC1CCN(C2CCN(C(=O)[C@@H](Cc3cc(Cl)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1.CCCCOC(=O)CCC1CCN(C2CCN(C(=O)[C@@H](Cc3cc(Cl)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC(N4CCc5ccccc5NC4=O)CC3)CC2)CC1.

What is the InChIKey of [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[4-(3-butoxy-3-oxopropyl)piperidin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-[4-[4-(3-oxo-3-pentoxypropyl)piperidin-1-yl]piperidin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

The InChIKey is MDCXIGRWZLKAFY-GWDGEFFWSA-N. The full InChI is InChI=1S/C43H58ClF3N6O6.C42H56ClF3N6O6/c1-2-3-6-25-58-38(54)10-9-29-11-18-50(19-12-29)32-14-20-51(21-15-32)40(55)37(28-30-26-34(43(45,46)47)39(48)35(44)27-30)59-42(57)52-22-16-33(17-23-52)53-24-13-31-7-4-5-8-36(31)49-41(53)56;1-2-3-24-57-37(53)9-8-28-10-17-49(18-11-28)31-13-19-50(20-14-31)39(54)36(27-29-25-33(42(44,45)46)38(47)34(43)26-29)58-41(56)51-21-15-32(16-22-51)52-23-12-30-6-4-5-7-35(30)48-40(52)55/h4-5,7-8,26-27,29,32-33,37H,2-3,6,9-25,28,48H2,1H3,(H,49,56);4-7,25-26,28,31-32,36H,2-3,8-24,27,47H2,1H3,(H,48,55)/t37-;36-/m11/s1.

What are the key properties of [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[4-(3-butoxy-3-oxopropyl)piperidin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-[4-[4-(3-oxo-3-pentoxypropyl)piperidin-1-yl]piperidin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate?

[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[4-(3-butoxy-3-oxopropyl)piperidin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-[4-[4-(3-oxo-3-pentoxypropyl)piperidin-1-yl]piperidin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate has a molecular weight of 1680.81 g/mol, XLogP of 15.13, 25 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[4-(3-butoxy-3-oxopropyl)piperidin-1-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate;[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-oxo-1-[4-[4-(3-oxo-3-pentoxypropyl)piperidin-1-yl]piperidin-1-yl]propan-2-yl] 4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 159532069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).