3-morpholin-4-ylpropyl 6-[4-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]pyridine-3-carboxylate

C41H47ClF3N9O7 — CID 135523909

About 3-morpholin-4-ylpropyl 6-[4-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]pyridine-3-carboxylate

3-morpholin-4-ylpropyl 6-[4-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 135523909) has the molecular formula C41H47ClF3N9O7 and a molecular weight of 870.33 g/mol. Its IUPAC name is 3-morpholin-4-ylpropyl 6-[4-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: 3-morpholin-4-ylpropyl 6-[4-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]pyridine-3-carboxylate
• PubChem CID: 135523909
• Molecular Formula: C41H47ClF3N9O7
• Molecular Weight: 870.33 g/mol
• Exact Mass: 869.32
• IUPAC Name: 3-morpholin-4-ylpropyl 6-[4-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]pyridine-3-carboxylate
• SMILES: Nc1c(Cl)cc(C[C@@H](OC(=O)N2CCC(n3nc(-c4ccccc4)[nH]c3=O)CC2)C(=O)N2CCN(c3ccc(C(=O)OCCCN4CCOCC4)cn3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C41H47ClF3N9O7/c42-32-24-27(23-31(35(32)46)41(43,44)45)25-33(61-40(58)53-12-9-30(10-13-53)54-39(57)48-36(49-54)28-5-2-1-3-6-28)37(55)52-16-14-51(15-17-52)34-8-7-29(26-47-34)38(56)60-20-4-11-50-18-21-59-22-19-50/h1-3,5-8,23-24,26,30,33H,4,9-22,25,46H2,(H,48,49,57)/t33-/m1/s1
• InChIKey: JRACQIPYNQLEMH-MGBGTMOVSA-N
• XLogP: 4.50
• TPSA: 181.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	870.33
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

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 3-morpholin-4-ylpropyl 6-[4-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]pyridine-3-carboxylate?

The IUPAC name of 3-morpholin-4-ylpropyl 6-[4-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]pyridine-3-carboxylate (CID 135523909) is 3-morpholin-4-ylpropyl 6-[4-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]pyridine-3-carboxylate.

What is the SMILES notation for 3-morpholin-4-ylpropyl 6-[4-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]pyridine-3-carboxylate?

The canonical SMILES for 3-morpholin-4-ylpropyl 6-[4-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]pyridine-3-carboxylate is Nc1c(Cl)cc(C[C@@H](OC(=O)N2CCC(n3nc(-c4ccccc4)[nH]c3=O)CC2)C(=O)N2CCN(c3ccc(C(=O)OCCCN4CCOCC4)cn3)CC2)cc1C(F)(F)F.

What is the InChIKey of 3-morpholin-4-ylpropyl 6-[4-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]pyridine-3-carboxylate?

The InChIKey is JRACQIPYNQLEMH-MGBGTMOVSA-N. The full InChI is InChI=1S/C41H47ClF3N9O7/c42-32-24-27(23-31(35(32)46)41(43,44)45)25-33(61-40(58)53-12-9-30(10-13-53)54-39(57)48-36(49-54)28-5-2-1-3-6-28)37(55)52-16-14-51(15-17-52)34-8-7-29(26-47-34)38(56)60-20-4-11-50-18-21-59-22-19-50/h1-3,5-8,23-24,26,30,33H,4,9-22,25,46H2,(H,48,49,57)/t33-/m1/s1.

What are the key properties of 3-morpholin-4-ylpropyl 6-[4-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]pyridine-3-carboxylate?

3-morpholin-4-ylpropyl 6-[4-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 870.33 g/mol, XLogP of 4.50, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-morpholin-4-ylpropyl 6-[4-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-2-[4-(5-oxo-3-phenyl-4H-1,2,4-triazol-1-yl)piperidine-1-carbonyl]oxypropanoyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 135523909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).