2-morpholin-4-ylethyl 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

C40H45ClF3N9O7 — CID 135523908

About 2-morpholin-4-ylethyl 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

2-morpholin-4-ylethyl 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 135523908) has the molecular formula C40H45ClF3N9O7 and a molecular weight of 856.30 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl 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: 2-morpholin-4-ylethyl 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: 135523908
• Molecular Formula: C40H45ClF3N9O7
• Molecular Weight: 856.30 g/mol
• Exact Mass: 855.31
• IUPAC Name: 2-morpholin-4-ylethyl 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)OCCN4CCOCC4)cn3)CC2)cc1C(F)(F)F
• InChI: InChI=1S/C40H45ClF3N9O7/c41-31-23-26(22-30(34(31)45)40(42,43)44)24-32(60-39(57)52-10-8-29(9-11-52)53-38(56)47-35(48-53)27-4-2-1-3-5-27)36(54)51-14-12-50(13-15-51)33-7-6-28(25-46-33)37(55)59-21-18-49-16-19-58-20-17-49/h1-7,22-23,25,29,32H,8-21,24,45H2,(H,47,48,56)/t32-/m1/s1
• InChIKey: KSFVXTWCRPIEQR-JGCGQSQUSA-N
• XLogP: 4.11
• TPSA: 181.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.30
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl 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 2-morpholin-4-ylethyl 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 135523908) is 2-morpholin-4-ylethyl 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 2-morpholin-4-ylethyl 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 2-morpholin-4-ylethyl 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)OCCN4CCOCC4)cn3)CC2)cc1C(F)(F)F.

What is the InChIKey of 2-morpholin-4-ylethyl 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 KSFVXTWCRPIEQR-JGCGQSQUSA-N. The full InChI is InChI=1S/C40H45ClF3N9O7/c41-31-23-26(22-30(34(31)45)40(42,43)44)24-32(60-39(57)52-10-8-29(9-11-52)53-38(56)47-35(48-53)27-4-2-1-3-5-27)36(54)51-14-12-50(13-15-51)33-7-6-28(25-46-33)37(55)59-21-18-49-16-19-58-20-17-49/h1-7,22-23,25,29,32H,8-21,24,45H2,(H,47,48,56)/t32-/m1/s1.

What are the key properties of 2-morpholin-4-ylethyl 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?

2-morpholin-4-ylethyl 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 856.30 g/mol, XLogP of 4.11, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-morpholin-4-ylethyl 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 135523908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).