3-[[3-[[4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid

C33H31F3N4O4S — CID 66586755

About 3-[[3-[[4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid

3-[[3-[[4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid (PubChem CID 66586755) has the molecular formula C33H31F3N4O4S and a molecular weight of 636.70 g/mol. Its IUPAC name is 3-[[3-[[4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[[3-[[4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
• PubChem CID: 66586755
• Molecular Formula: C33H31F3N4O4S
• Molecular Weight: 636.70 g/mol
• Exact Mass: 636.20
• IUPAC Name: 3-[[3-[[4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
• SMILES: O=C(O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(Oc3cccc(C(F)(F)F)c3)ncn2)c1
• InChI: InChI=1S/C33H31F3N4O4S/c34-33(35,36)24-8-5-9-26(17-24)44-30-19-29(37-21-38-30)27-18-25(40-13-2-1-3-14-40)10-11-28(27)39-32(43)23-7-4-6-22(16-23)20-45-15-12-31(41)42/h4-11,16-19,21H,1-3,12-15,20H2,(H,39,43)(H,41,42)
• InChIKey: RAJMLDVPDVYCDA-UHFFFAOYSA-N
• XLogP: 7.91
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.70
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	2
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-[6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?

The IUPAC name of 3-[[3-[[4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid (CID 66586755) is 3-[[3-[[4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid.

What is the SMILES notation for 3-[[3-[[4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?

The canonical SMILES for 3-[[3-[[4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid is O=C(O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(Oc3cccc(C(F)(F)F)c3)ncn2)c1.

What is the InChIKey of 3-[[3-[[4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?

The InChIKey is RAJMLDVPDVYCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N4O4S/c34-33(35,36)24-8-5-9-26(17-24)44-30-19-29(37-21-38-30)27-18-25(40-13-2-1-3-14-40)10-11-28(27)39-32(43)23-7-4-6-22(16-23)20-45-15-12-31(41)42/h4-11,16-19,21H,1-3,12-15,20H2,(H,39,43)(H,41,42).

What are the key properties of 3-[[3-[[4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?

3-[[3-[[4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid has a molecular weight of 636.70 g/mol, XLogP of 7.91, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[[4-piperidin-1-yl-2-[6-[3-(trifluoromethyl)phenoxy]pyrimidin-4-yl]phenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 66586755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).