methyl 3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylamino]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate

C36H37F3N4O3S — CID 66586785

About methyl 3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylamino]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate

methyl 3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylamino]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate (PubChem CID 66586785) has the molecular formula C36H37F3N4O3S and a molecular weight of 662.78 g/mol. Its IUPAC name is methyl 3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylamino]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylamino]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
• PubChem CID: 66586785
• Molecular Formula: C36H37F3N4O3S
• Molecular Weight: 662.78 g/mol
• Exact Mass: 662.25
• IUPAC Name: methyl 3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylamino]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
• SMILES: COC(=O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(NCc3cccc(C(F)(F)F)c3)ccn2)c1
• InChI: InChI=1S/C36H37F3N4O3S/c1-46-34(44)14-18-47-24-26-8-5-9-27(19-26)35(45)42-32-12-11-30(43-16-3-2-4-17-43)22-31(32)33-21-29(13-15-40-33)41-23-25-7-6-10-28(20-25)36(37,38)39/h5-13,15,19-22H,2-4,14,16-18,23-24H2,1H3,(H,40,41)(H,42,45)
• InChIKey: ODKZSSYMWOPCKC-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.78
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylamino]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?

The IUPAC name of methyl 3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylamino]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate (CID 66586785) is methyl 3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylamino]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate.

What is the SMILES notation for methyl 3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylamino]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?

The canonical SMILES for methyl 3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylamino]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate is COC(=O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(NCc3cccc(C(F)(F)F)c3)ccn2)c1.

What is the InChIKey of methyl 3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylamino]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?

The InChIKey is ODKZSSYMWOPCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37F3N4O3S/c1-46-34(44)14-18-47-24-26-8-5-9-27(19-26)35(45)42-32-12-11-30(43-16-3-2-4-17-43)22-31(32)33-21-29(13-15-40-33)41-23-25-7-6-10-28(20-25)36(37,38)39/h5-13,15,19-22H,2-4,14,16-18,23-24H2,1H3,(H,40,41)(H,42,45).

What are the key properties of methyl 3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylamino]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?

methyl 3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylamino]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate has a molecular weight of 662.78 g/mol, XLogP of 8.42, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[3-[[4-piperidin-1-yl-2-[4-[[3-(trifluoromethyl)phenyl]methylamino]-2-pyridinyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate is sourced from PubChem (CID 66586785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).