3-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid

C31H30ClF3N4O4S — CID 58712843

About 3-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid

3-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid (PubChem CID 58712843) has the molecular formula C31H30ClF3N4O4S and a molecular weight of 647.12 g/mol. Its IUPAC name is 3-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
• PubChem CID: 58712843
• Molecular Formula: C31H30ClF3N4O4S
• Molecular Weight: 647.12 g/mol
• Exact Mass: 646.16
• IUPAC Name: 3-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
• SMILES: O=C(O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)N/N=C/c2ccc(Cl)c(C(F)(F)F)c2)c1
• InChI: InChI=1S/C31H30ClF3N4O4S/c32-26-9-7-20(16-25(26)31(33,34)35)18-36-38-30(43)24-17-23(39-12-2-1-3-13-39)8-10-27(24)37-29(42)22-6-4-5-21(15-22)19-44-14-11-28(40)41/h4-10,15-18H,1-3,11-14,19H2,(H,37,42)(H,38,43)(H,40,41)/b36-18+
• InChIKey: YSIGAINAUIKDSX-IZYHBKOJSA-N
• XLogP: 7.07
• TPSA: 111.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.12
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?

The IUPAC name of 3-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid (CID 58712843) is 3-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid.

What is the SMILES notation for 3-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?

The canonical SMILES for 3-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid is O=C(O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2C(=O)N/N=C/c2ccc(Cl)c(C(F)(F)F)c2)c1.

What is the InChIKey of 3-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?

The InChIKey is YSIGAINAUIKDSX-IZYHBKOJSA-N. The full InChI is InChI=1S/C31H30ClF3N4O4S/c32-26-9-7-20(16-25(26)31(33,34)35)18-36-38-30(43)24-17-23(39-12-2-1-3-13-39)8-10-27(24)37-29(42)22-6-4-5-21(15-22)19-44-14-11-28(40)41/h4-10,15-18H,1-3,11-14,19H2,(H,37,42)(H,38,43)(H,40,41)/b36-18+.

What are the key properties of 3-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?

3-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid has a molecular weight of 647.12 g/mol, XLogP of 7.07, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[[2-[[(E)-[4-chloro-3-(trifluoromethyl)phenyl]methylideneamino]carbamoyl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 58712843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).