[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[methyl-[3-[1-[2-(3-morpholin-4-ylpropoxy)-2-oxoethyl]piperidin-4-yl]butyl]amino]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate

C43H58ClF3N8O7 — CID 136620411

About [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[methyl-[3-[1-[2-(3-morpholin-4-ylpropoxy)-2-oxoethyl]piperidin-4-yl]butyl]amino]-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-[methyl-[3-[1-[2-(3-morpholin-4-ylpropoxy)-2-oxoethyl]piperidin-4-yl]butyl]amino]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate (PubChem CID 136620411) has the molecular formula C43H58ClF3N8O7 and a molecular weight of 891.43 g/mol. Its IUPAC name is [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[methyl-[3-[1-[2-(3-morpholin-4-ylpropoxy)-2-oxoethyl]piperidin-4-yl]butyl]amino]-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-[methyl-[3-[1-[2-(3-morpholin-4-ylpropoxy)-2-oxoethyl]piperidin-4-yl]butyl]amino]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate
• PubChem CID: 136620411
• Molecular Formula: C43H58ClF3N8O7
• Molecular Weight: 891.43 g/mol
• Exact Mass: 890.41
• IUPAC Name: [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[methyl-[3-[1-[2-(3-morpholin-4-ylpropoxy)-2-oxoethyl]piperidin-4-yl]butyl]amino]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate
• SMILES: CC(CCN(C)C(=O)[C@@H](Cc1cc(Cl)c(N)c(C(F)(F)F)c1)OC(=O)N1CCC(n2nc(-c3ccccc3)[nH]c2=O)CC1)C1CCN(CC(=O)OCCCN2CCOCC2)CC1
• InChI: InChI=1S/C43H58ClF3N8O7/c1-29(31-10-16-53(17-11-31)28-37(56)61-22-6-14-52-20-23-60-24-21-52)9-15-51(2)40(57)36(27-30-25-34(43(45,46)47)38(48)35(44)26-30)62-42(59)54-18-12-33(13-19-54)55-41(58)49-39(50-55)32-7-4-3-5-8-32/h3-5,7-8,25-26,29,31,33,36H,6,9-24,27-28,48H2,1-2H3,(H,49,50,58)/t29?,36-/m1/s1
• InChIKey: YWHBKEXOBVLESO-YVSJXSHXSA-N
• XLogP: 5.34
• TPSA: 168.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	891.43
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-[methyl-[3-[1-[2-(3-morpholin-4-ylpropoxy)-2-oxoethyl]piperidin-4-yl]butyl]amino]-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-[methyl-[3-[1-[2-(3-morpholin-4-ylpropoxy)-2-oxoethyl]piperidin-4-yl]butyl]amino]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate (CID 136620411) is [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[methyl-[3-[1-[2-(3-morpholin-4-ylpropoxy)-2-oxoethyl]piperidin-4-yl]butyl]amino]-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-[methyl-[3-[1-[2-(3-morpholin-4-ylpropoxy)-2-oxoethyl]piperidin-4-yl]butyl]amino]-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-[methyl-[3-[1-[2-(3-morpholin-4-ylpropoxy)-2-oxoethyl]piperidin-4-yl]butyl]amino]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate is CC(CCN(C)C(=O)[C@@H](Cc1cc(Cl)c(N)c(C(F)(F)F)c1)OC(=O)N1CCC(n2nc(-c3ccccc3)[nH]c2=O)CC1)C1CCN(CC(=O)OCCCN2CCOCC2)CC1.

What is the InChIKey of [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[methyl-[3-[1-[2-(3-morpholin-4-ylpropoxy)-2-oxoethyl]piperidin-4-yl]butyl]amino]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate?

The InChIKey is YWHBKEXOBVLESO-YVSJXSHXSA-N. The full InChI is InChI=1S/C43H58ClF3N8O7/c1-29(31-10-16-53(17-11-31)28-37(56)61-22-6-14-52-20-23-60-24-21-52)9-15-51(2)40(57)36(27-30-25-34(43(45,46)47)38(48)35(44)26-30)62-42(59)54-18-12-33(13-19-54)55-41(58)49-39(50-55)32-7-4-3-5-8-32/h3-5,7-8,25-26,29,31,33,36H,6,9-24,27-28,48H2,1-2H3,(H,49,50,58)/t29?,36-/m1/s1.

What are the key properties of [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[methyl-[3-[1-[2-(3-morpholin-4-ylpropoxy)-2-oxoethyl]piperidin-4-yl]butyl]amino]-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-[methyl-[3-[1-[2-(3-morpholin-4-ylpropoxy)-2-oxoethyl]piperidin-4-yl]butyl]amino]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate has a molecular weight of 891.43 g/mol, XLogP of 5.34, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[methyl-[3-[1-[2-(3-morpholin-4-ylpropoxy)-2-oxoethyl]piperidin-4-yl]butyl]amino]-1-oxopropan-2-yl] 4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 136620411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).