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

C34H33ClF3N5O3S — CID 66588201

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

3-[[3-[[2-[6-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid (PubChem CID 66588201) has the molecular formula C34H33ClF3N5O3S and a molecular weight of 684.18 g/mol. Its IUPAC name is 3-[[3-[[2-[6-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[[3-[[2-[6-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
• PubChem CID: 66588201
• Molecular Formula: C34H33ClF3N5O3S
• Molecular Weight: 684.18 g/mol
• Exact Mass: 683.19
• IUPAC Name: 3-[[3-[[2-[6-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid
• SMILES: O=C(O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(NCc3ccc(Cl)c(C(F)(F)F)c3)ncn2)c1
• InChI: InChI=1S/C34H33ClF3N5O3S/c35-28-9-7-22(16-27(28)34(36,37)38)19-39-31-18-30(40-21-41-31)26-17-25(43-12-2-1-3-13-43)8-10-29(26)42-33(46)24-6-4-5-23(15-24)20-47-14-11-32(44)45/h4-10,15-18,21H,1-3,11-14,19-20H2,(H,42,46)(H,44,45)(H,39,40,41)
• InChIKey: POGAEDLWNNNVCW-UHFFFAOYSA-N
• XLogP: 8.38
• TPSA: 107.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	684.18
LogP ≤ 5	8.38
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-[[2-[6-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid?

The IUPAC name of 3-[[3-[[2-[6-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid (CID 66588201) is 3-[[3-[[2-[6-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid.

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

The canonical SMILES for 3-[[3-[[2-[6-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid is O=C(O)CCSCc1cccc(C(=O)Nc2ccc(N3CCCCC3)cc2-c2cc(NCc3ccc(Cl)c(C(F)(F)F)c3)ncn2)c1.

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

The InChIKey is POGAEDLWNNNVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClF3N5O3S/c35-28-9-7-22(16-27(28)34(36,37)38)19-39-31-18-30(40-21-41-31)26-17-25(43-12-2-1-3-13-43)8-10-29(26)42-33(46)24-6-4-5-23(15-24)20-47-14-11-32(44)45/h4-10,15-18,21H,1-3,11-14,19-20H2,(H,42,46)(H,44,45)(H,39,40,41).

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

3-[[3-[[2-[6-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid has a molecular weight of 684.18 g/mol, XLogP of 8.38, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-[[2-[6-[[4-chloro-3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]-4-piperidin-1-ylphenyl]carbamoyl]phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 66588201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).