[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[1-[3-[3-(dimethylamino)propoxy]-3-oxopropyl]piperidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate

C42H56ClF3N8O6 — CID 135401904

About [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[1-[3-[3-(dimethylamino)propoxy]-3-oxopropyl]piperidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate

[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[1-[3-[3-(dimethylamino)propoxy]-3-oxopropyl]piperidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate (PubChem CID 135401904) has the molecular formula C42H56ClF3N8O6 and a molecular weight of 861.41 g/mol. Its IUPAC name is [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[1-[3-[3-(dimethylamino)propoxy]-3-oxopropyl]piperidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[1-[3-[3-(dimethylamino)propoxy]-3-oxopropyl]piperidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate
• PubChem CID: 135401904
• Molecular Formula: C42H56ClF3N8O6
• Molecular Weight: 861.41 g/mol
• Exact Mass: 860.40
• IUPAC Name: [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[1-[3-[3-(dimethylamino)propoxy]-3-oxopropyl]piperidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate
• SMILES: CN(C)CCCOC(=O)CCN1CCC(C2CCN(C(=O)[C@@H](Cc3cc(Cl)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC(n4nc(-c5ccccc5)[nH]c4=O)CC3)CC2)CC1
• InChI: InChI=1S/C42H56ClF3N8O6/c1-50(2)16-6-24-59-36(55)15-19-51-17-9-29(10-18-51)30-11-20-52(21-12-30)39(56)35(27-28-25-33(42(44,45)46)37(47)34(43)26-28)60-41(58)53-22-13-32(14-23-53)54-40(57)48-38(49-54)31-7-4-3-5-8-31/h3-5,7-8,25-26,29-30,32,35H,6,9-24,27,47H2,1-2H3,(H,48,49,57)/t35-/m1/s1
• InChIKey: DBOBZUWSKBSHAK-PGUFJCEWSA-N
• XLogP: 5.71
• TPSA: 159.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	861.41
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'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-[1-[3-[3-(dimethylamino)propoxy]-3-oxopropyl]piperidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate?

The IUPAC name of [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[1-[3-[3-(dimethylamino)propoxy]-3-oxopropyl]piperidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate (CID 135401904) is [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[1-[3-[3-(dimethylamino)propoxy]-3-oxopropyl]piperidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate.

What is the SMILES notation for [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[1-[3-[3-(dimethylamino)propoxy]-3-oxopropyl]piperidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate?

The canonical SMILES for [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[1-[3-[3-(dimethylamino)propoxy]-3-oxopropyl]piperidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate is CN(C)CCCOC(=O)CCN1CCC(C2CCN(C(=O)[C@@H](Cc3cc(Cl)c(N)c(C(F)(F)F)c3)OC(=O)N3CCC(n4nc(-c5ccccc5)[nH]c4=O)CC3)CC2)CC1.

What is the InChIKey of [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[1-[3-[3-(dimethylamino)propoxy]-3-oxopropyl]piperidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate?

The InChIKey is DBOBZUWSKBSHAK-PGUFJCEWSA-N. The full InChI is InChI=1S/C42H56ClF3N8O6/c1-50(2)16-6-24-59-36(55)15-19-51-17-9-29(10-18-51)30-11-20-52(21-12-30)39(56)35(27-28-25-33(42(44,45)46)37(47)34(43)26-28)60-41(58)53-22-13-32(14-23-53)54-40(57)48-38(49-54)31-7-4-3-5-8-31/h3-5,7-8,25-26,29-30,32,35H,6,9-24,27,47H2,1-2H3,(H,48,49,57)/t35-/m1/s1.

What are the key properties of [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[1-[3-[3-(dimethylamino)propoxy]-3-oxopropyl]piperidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate?

[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[1-[3-[3-(dimethylamino)propoxy]-3-oxopropyl]piperidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate has a molecular weight of 861.41 g/mol, XLogP of 5.71, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-[1-[3-[3-(dimethylamino)propoxy]-3-oxopropyl]piperidin-4-yl]piperidin-1-yl]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 135401904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).