3-[[3-[[4-(3,6-dihydro-2H-pyridin-1-yl)-2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid

C34H30F3N5O4S — CID 162543327

About 3-[[3-[[4-(3,6-dihydro-2H-pyridin-1-yl)-2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid

3-[[3-[[4-(3,6-dihydro-2H-pyridin-1-yl)-2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid (PubChem CID 162543327) has the molecular formula C34H30F3N5O4S and a molecular weight of 661.71 g/mol. Its IUPAC name is 3-[[3-[[4-(3,6-dihydro-2H-pyridin-1-yl)-2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[[3-[[4-(3,6-dihydro-2H-pyridin-1-yl)-2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
• PubChem CID: 162543327
• Molecular Formula: C34H30F3N5O4S
• Molecular Weight: 661.71 g/mol
• Exact Mass: 661.20
• IUPAC Name: 3-[[3-[[4-(3,6-dihydro-2H-pyridin-1-yl)-2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
• SMILES: O=C(O)CCSCc1cccc(C(=O)Nc2ccc(N3CC=CCC3)cc2C(=O)Nc2ncc(-c3cccc(C(F)(F)F)c3)cn2)c1
• InChI: InChI=1S/C34H30F3N5O4S/c35-34(36,37)26-9-5-7-23(17-26)25-19-38-33(39-20-25)41-32(46)28-18-27(42-13-2-1-3-14-42)10-11-29(28)40-31(45)24-8-4-6-22(16-24)21-47-15-12-30(43)44/h1-2,4-11,16-20H,3,12-15,21H2,(H,40,45)(H,43,44)(H,38,39,41,46)
• InChIKey: PJBAIBMKHGQESH-UHFFFAOYSA-N
• XLogP: 7.14
• 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	661.71
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-[[4-(3,6-dihydro-2H-pyridin-1-yl)-2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?

The IUPAC name of 3-[[3-[[4-(3,6-dihydro-2H-pyridin-1-yl)-2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid (CID 162543327) is 3-[[3-[[4-(3,6-dihydro-2H-pyridin-1-yl)-2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid.

What is the SMILES notation for 3-[[3-[[4-(3,6-dihydro-2H-pyridin-1-yl)-2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?

The canonical SMILES for 3-[[3-[[4-(3,6-dihydro-2H-pyridin-1-yl)-2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid is O=C(O)CCSCc1cccc(C(=O)Nc2ccc(N3CC=CCC3)cc2C(=O)Nc2ncc(-c3cccc(C(F)(F)F)c3)cn2)c1.

What is the InChIKey of 3-[[3-[[4-(3,6-dihydro-2H-pyridin-1-yl)-2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?

The InChIKey is PJBAIBMKHGQESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F3N5O4S/c35-34(36,37)26-9-5-7-23(17-26)25-19-38-33(39-20-25)41-32(46)28-18-27(42-13-2-1-3-14-42)10-11-29(28)40-31(45)24-8-4-6-22(16-24)21-47-15-12-30(43)44/h1-2,4-11,16-20H,3,12-15,21H2,(H,40,45)(H,43,44)(H,38,39,41,46).

What are the key properties of 3-[[3-[[4-(3,6-dihydro-2H-pyridin-1-yl)-2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?

3-[[3-[[4-(3,6-dihydro-2H-pyridin-1-yl)-2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid has a molecular weight of 661.71 g/mol, XLogP of 7.14, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[[4-(3,6-dihydro-2H-pyridin-1-yl)-2-[[5-[3-(trifluoromethyl)phenyl]pyrimidin-2-yl]carbamoyl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 162543327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).