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

C35H43ClF3N7O4 — CID 135475809

About [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-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-methylpiperidin-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 135475809) has the molecular formula C35H43ClF3N7O4 and a molecular weight of 718.22 g/mol. Its IUPAC name is [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-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-methylpiperidin-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: 135475809
• Molecular Formula: C35H43ClF3N7O4
• Molecular Weight: 718.22 g/mol
• Exact Mass: 717.30
• IUPAC Name: [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-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: CN1CCC(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/C35H43ClF3N7O4/c1-43-13-7-23(8-14-43)24-9-15-44(16-10-24)32(47)29(21-22-19-27(35(37,38)39)30(40)28(36)20-22)50-34(49)45-17-11-26(12-18-45)46-33(48)41-31(42-46)25-5-3-2-4-6-25/h2-6,19-20,23-24,26,29H,7-18,21,40H2,1H3,(H,41,42,48)/t29-/m1/s1
• InChIKey: VNNNXOUPKBOUSE-GDLZYMKVSA-N
• XLogP: 5.46
• TPSA: 129.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.22
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-methylpiperidin-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-methylpiperidin-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 135475809) is [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-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-methylpiperidin-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-methylpiperidin-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 CN1CCC(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-methylpiperidin-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 VNNNXOUPKBOUSE-GDLZYMKVSA-N. The full InChI is InChI=1S/C35H43ClF3N7O4/c1-43-13-7-23(8-14-43)24-9-15-44(16-10-24)32(47)29(21-22-19-27(35(37,38)39)30(40)28(36)20-22)50-34(49)45-17-11-26(12-18-45)46-33(48)41-31(42-46)25-5-3-2-4-6-25/h2-6,19-20,23-24,26,29H,7-18,21,40H2,1H3,(H,41,42,48)/t29-/m1/s1.

What are the key properties of [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-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-methylpiperidin-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 718.22 g/mol, XLogP of 5.46, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-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 135475809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).