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

C35H36FN5O4S — CID 118133392

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

methyl 3-[[3-[[2-[[2-[3-(fluoromethyl)phenyl]pyrimidin-5-yl]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoate (PubChem CID 118133392) has the molecular formula C35H36FN5O4S and a molecular weight of 641.77 g/mol. Its IUPAC name is methyl 3-[[3-[[2-[[2-[3-(fluoromethyl)phenyl]pyrimidin-5-yl]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[[3-[[2-[[2-[3-(fluoromethyl)phenyl]pyrimidin-5-yl]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
• PubChem CID: 118133392
• Molecular Formula: C35H36FN5O4S
• Molecular Weight: 641.77 g/mol
• Exact Mass: 641.25
• IUPAC Name: methyl 3-[[3-[[2-[[2-[3-(fluoromethyl)phenyl]pyrimidin-5-yl]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoate
• SMILES: COC(=O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Nc2cnc(-c3cccc(CF)c3)nc2)c1
• InChI: InChI=1S/C35H36FN5O4S/c1-45-32(42)13-16-46-23-25-8-6-10-27(18-25)34(43)40-31-12-11-29(41-14-3-2-4-15-41)19-30(31)35(44)39-28-21-37-33(38-22-28)26-9-5-7-24(17-26)20-36/h5-12,17-19,21-22H,2-4,13-16,20,23H2,1H3,(H,39,44)(H,40,43)
• InChIKey: COYCUSIJSSNBTE-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.77
LogP ≤ 5	6.90
H-Bond Donors ≤ 5	2
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-[[2-[[2-[3-(fluoromethyl)phenyl]pyrimidin-5-yl]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoate?

The IUPAC name of methyl 3-[[3-[[2-[[2-[3-(fluoromethyl)phenyl]pyrimidin-5-yl]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoate (CID 118133392) is methyl 3-[[3-[[2-[[2-[3-(fluoromethyl)phenyl]pyrimidin-5-yl]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoate.

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

The canonical SMILES for methyl 3-[[3-[[2-[[2-[3-(fluoromethyl)phenyl]pyrimidin-5-yl]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoate is COC(=O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Nc2cnc(-c3cccc(CF)c3)nc2)c1.

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

The InChIKey is COYCUSIJSSNBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36FN5O4S/c1-45-32(42)13-16-46-23-25-8-6-10-27(18-25)34(43)40-31-12-11-29(41-14-3-2-4-15-41)19-30(31)35(44)39-28-21-37-33(38-22-28)26-9-5-7-24(17-26)20-36/h5-12,17-19,21-22H,2-4,13-16,20,23H2,1H3,(H,39,44)(H,40,43).

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

methyl 3-[[3-[[2-[[2-[3-(fluoromethyl)phenyl]pyrimidin-5-yl]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoate has a molecular weight of 641.77 g/mol, XLogP of 6.90, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[3-[[2-[[2-[3-(fluoromethyl)phenyl]pyrimidin-5-yl]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoate is sourced from PubChem (CID 118133392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).