3-[[3-[[4-piperidin-1-yl-2-[[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid

C34H32F3N5O4S — CID 56602395

About 3-[[3-[[4-piperidin-1-yl-2-[[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid

3-[[3-[[4-piperidin-1-yl-2-[[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid (PubChem CID 56602395) has the molecular formula C34H32F3N5O4S and a molecular weight of 663.72 g/mol. Its IUPAC name is 3-[[3-[[4-piperidin-1-yl-2-[[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[[3-[[4-piperidin-1-yl-2-[[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
• PubChem CID: 56602395
• Molecular Formula: C34H32F3N5O4S
• Molecular Weight: 663.72 g/mol
• Exact Mass: 663.21
• IUPAC Name: 3-[[3-[[4-piperidin-1-yl-2-[[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
• SMILES: O=C(O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Nc2cnc(-c3cccc(C(F)(F)F)c3)cn2)c1
• InChI: InChI=1S/C34H32F3N5O4S/c35-34(36,37)25-9-5-7-23(17-25)29-19-39-30(20-38-29)41-33(46)27-18-26(42-13-2-1-3-14-42)10-11-28(27)40-32(45)24-8-4-6-22(16-24)21-47-15-12-31(43)44/h4-11,16-20H,1-3,12-15,21H2,(H,40,45)(H,43,44)(H,39,41,46)
• InChIKey: GEFWUIQYVGMHRI-UHFFFAOYSA-N
• XLogP: 7.37
• TPSA: 124.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.72
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	3
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 3-[[3-[[4-piperidin-1-yl-2-[[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?

The IUPAC name of 3-[[3-[[4-piperidin-1-yl-2-[[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid (CID 56602395) is 3-[[3-[[4-piperidin-1-yl-2-[[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid.

What is the SMILES notation for 3-[[3-[[4-piperidin-1-yl-2-[[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?

The canonical SMILES for 3-[[3-[[4-piperidin-1-yl-2-[[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid is O=C(O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)Nc2cnc(-c3cccc(C(F)(F)F)c3)cn2)c1.

What is the InChIKey of 3-[[3-[[4-piperidin-1-yl-2-[[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?

The InChIKey is GEFWUIQYVGMHRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F3N5O4S/c35-34(36,37)25-9-5-7-23(17-25)29-19-39-30(20-38-29)41-33(46)27-18-26(42-13-2-1-3-14-42)10-11-28(27)40-32(45)24-8-4-6-22(16-24)21-47-15-12-31(43)44/h4-11,16-20H,1-3,12-15,21H2,(H,40,45)(H,43,44)(H,39,41,46).

What are the key properties of 3-[[3-[[4-piperidin-1-yl-2-[[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?

3-[[3-[[4-piperidin-1-yl-2-[[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid has a molecular weight of 663.72 g/mol, XLogP of 7.37, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[[4-piperidin-1-yl-2-[[5-[3-(trifluoromethyl)phenyl]pyrazin-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 56602395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).