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

C35H36F3N5O4S — CID 148805763

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

methyl 3-[[5-[[4-piperidin-1-yl-2-[[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]carbamoyl]phenyl]carbamoyl]cyclohexa-2,4-dien-1-yl]methylsulfanyl]propanoate (PubChem CID 148805763) has the molecular formula C35H36F3N5O4S and a molecular weight of 679.77 g/mol. Its IUPAC name is methyl 3-[[5-[[4-piperidin-1-yl-2-[[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]carbamoyl]phenyl]carbamoyl]cyclohexa-2,4-dien-1-yl]methylsulfanyl]propanoate.

Molecular Properties

• Compound Name: methyl 3-[[5-[[4-piperidin-1-yl-2-[[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]carbamoyl]phenyl]carbamoyl]cyclohexa-2,4-dien-1-yl]methylsulfanyl]propanoate
• PubChem CID: 148805763
• Molecular Formula: C35H36F3N5O4S
• Molecular Weight: 679.77 g/mol
• Exact Mass: 679.24
• IUPAC Name: methyl 3-[[5-[[4-piperidin-1-yl-2-[[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]carbamoyl]phenyl]carbamoyl]cyclohexa-2,4-dien-1-yl]methylsulfanyl]propanoate
• SMILES: COC(=O)CCSCC1C=CC=C(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Nc2cnc(-c3cccc(C(F)(F)F)c3)nc2)C1
• InChI: InChI=1S/C35H36F3N5O4S/c1-47-31(44)13-16-48-22-23-7-5-9-25(17-23)33(45)42-30-12-11-28(43-14-3-2-4-15-43)19-29(30)34(46)41-27-20-39-32(40-21-27)24-8-6-10-26(18-24)35(36,37)38/h5-12,18-21,23H,2-4,13-17,22H2,1H3,(H,41,46)(H,42,45)
• InChIKey: OOXVPGNOEZVZIY-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.77
LogP ≤ 5	7.14
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-[[5-[[4-piperidin-1-yl-2-[[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]carbamoyl]phenyl]carbamoyl]cyclohexa-2,4-dien-1-yl]methylsulfanyl]propanoate?

The IUPAC name of methyl 3-[[5-[[4-piperidin-1-yl-2-[[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]carbamoyl]phenyl]carbamoyl]cyclohexa-2,4-dien-1-yl]methylsulfanyl]propanoate (CID 148805763) is methyl 3-[[5-[[4-piperidin-1-yl-2-[[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]carbamoyl]phenyl]carbamoyl]cyclohexa-2,4-dien-1-yl]methylsulfanyl]propanoate.

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

The canonical SMILES for methyl 3-[[5-[[4-piperidin-1-yl-2-[[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]carbamoyl]phenyl]carbamoyl]cyclohexa-2,4-dien-1-yl]methylsulfanyl]propanoate is COC(=O)CCSCC1C=CC=C(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Nc2cnc(-c3cccc(C(F)(F)F)c3)nc2)C1.

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

The InChIKey is OOXVPGNOEZVZIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F3N5O4S/c1-47-31(44)13-16-48-22-23-7-5-9-25(17-23)33(45)42-30-12-11-28(43-14-3-2-4-15-43)19-29(30)34(46)41-27-20-39-32(40-21-27)24-8-6-10-26(18-24)35(36,37)38/h5-12,18-21,23H,2-4,13-17,22H2,1H3,(H,41,46)(H,42,45).

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

methyl 3-[[5-[[4-piperidin-1-yl-2-[[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]carbamoyl]phenyl]carbamoyl]cyclohexa-2,4-dien-1-yl]methylsulfanyl]propanoate has a molecular weight of 679.77 g/mol, XLogP of 7.14, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[5-[[4-piperidin-1-yl-2-[[2-[3-(trifluoromethyl)phenyl]pyrimidin-5-yl]carbamoyl]phenyl]carbamoyl]cyclohexa-2,4-dien-1-yl]methylsulfanyl]propanoate is sourced from PubChem (CID 148805763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).