methyl 3-[[3-[[4-piperidin-1-yl-2-[2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate

C36H35F3N4O4S — CID 157351679

About methyl 3-[[3-[[4-piperidin-1-yl-2-[2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate

methyl 3-[[3-[[4-piperidin-1-yl-2-[2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate (PubChem CID 157351679) has the molecular formula C36H35F3N4O4S and a molecular weight of 676.76 g/mol. Its IUPAC name is methyl 3-[[3-[[4-piperidin-1-yl-2-[2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[[3-[[4-piperidin-1-yl-2-[2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
• PubChem CID: 157351679
• Molecular Formula: C36H35F3N4O4S
• Molecular Weight: 676.76 g/mol
• Exact Mass: 676.23
• IUPAC Name: methyl 3-[[3-[[4-piperidin-1-yl-2-[2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
• SMILES: COC(=O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Cc2cnc(-c3cccc(C(F)(F)F)c3)nc2)c1
• InChI: InChI=1S/C36H35F3N4O4S/c1-47-33(45)13-16-48-23-24-7-5-9-27(17-24)35(46)42-31-12-11-29(43-14-3-2-4-15-43)20-30(31)32(44)18-25-21-40-34(41-22-25)26-8-6-10-28(19-26)36(37,38)39/h5-12,17,19-22H,2-4,13-16,18,23H2,1H3,(H,42,46)
• InChIKey: KIMZHAIWTYTOBG-UHFFFAOYSA-N
• XLogP: 7.63
• TPSA: 101.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.76
LogP ≤ 5	7.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-[2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?

The IUPAC name of methyl 3-[[3-[[4-piperidin-1-yl-2-[2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate (CID 157351679) is methyl 3-[[3-[[4-piperidin-1-yl-2-[2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate.

What is the SMILES notation for methyl 3-[[3-[[4-piperidin-1-yl-2-[2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?

The canonical SMILES for methyl 3-[[3-[[4-piperidin-1-yl-2-[2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate is COC(=O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Cc2cnc(-c3cccc(C(F)(F)F)c3)nc2)c1.

What is the InChIKey of methyl 3-[[3-[[4-piperidin-1-yl-2-[2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?

The InChIKey is KIMZHAIWTYTOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35F3N4O4S/c1-47-33(45)13-16-48-23-24-7-5-9-27(17-24)35(46)42-31-12-11-29(43-14-3-2-4-15-43)20-30(31)32(44)18-25-21-40-34(41-22-25)26-8-6-10-28(19-26)36(37,38)39/h5-12,17,19-22H,2-4,13-16,18,23H2,1H3,(H,42,46).

What are the key properties of methyl 3-[[3-[[4-piperidin-1-yl-2-[2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?

methyl 3-[[3-[[4-piperidin-1-yl-2-[2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate has a molecular weight of 676.76 g/mol, XLogP of 7.63, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[3-[[4-piperidin-1-yl-2-[2-[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]acetyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoate is sourced from PubChem (CID 157351679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).