4-[(2S,5R)-2,5-diethyl-4-[1-[4-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one

C28H33F3N6O — CID 167424441

About 4-[(2S,5R)-2,5-diethyl-4-[1-[4-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one

4-[(2S,5R)-2,5-diethyl-4-[1-[4-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one (PubChem CID 167424441) has the molecular formula C28H33F3N6O and a molecular weight of 526.61 g/mol. Its IUPAC name is 4-[(2S,5R)-2,5-diethyl-4-[1-[4-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-[(2S,5R)-2,5-diethyl-4-[1-[4-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one
• PubChem CID: 167424441
• Molecular Formula: C28H33F3N6O
• Molecular Weight: 526.61 g/mol
• Exact Mass: 526.27
• IUPAC Name: 4-[(2S,5R)-2,5-diethyl-4-[1-[4-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one
• SMILES: [C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](CC)N(C(CCC)c3ccc(C(F)(F)F)cc3)C[C@@H]1CC)nc(=O)n2C
• InChI: InChI=1S/C28H33F3N6O/c1-6-9-22(18-10-12-19(13-11-18)28(29,30)31)36-16-21(8-3)37(17-20(36)7-2)26-25-23(35(5)27(38)34-26)14-15-24(32-4)33-25/h10-15,20-22H,6-9,16-17H2,1-3,5H3/t20-,21+,22?/m1/s1
• InChIKey: SJTCVLHFBJXFPC-LKXRKSRJSA-N
• XLogP: 6.12
• TPSA: 58.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.61
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,5R)-2,5-diethyl-4-[1-[4-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one?

The IUPAC name of 4-[(2S,5R)-2,5-diethyl-4-[1-[4-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one (CID 167424441) is 4-[(2S,5R)-2,5-diethyl-4-[1-[4-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one.

What is the SMILES notation for 4-[(2S,5R)-2,5-diethyl-4-[1-[4-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one?

The canonical SMILES for 4-[(2S,5R)-2,5-diethyl-4-[1-[4-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one is [C-]#[N+]c1ccc2c(n1)c(N1C[C@@H](CC)N(C(CCC)c3ccc(C(F)(F)F)cc3)C[C@@H]1CC)nc(=O)n2C.

What is the InChIKey of 4-[(2S,5R)-2,5-diethyl-4-[1-[4-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one?

The InChIKey is SJTCVLHFBJXFPC-LKXRKSRJSA-N. The full InChI is InChI=1S/C28H33F3N6O/c1-6-9-22(18-10-12-19(13-11-18)28(29,30)31)36-16-21(8-3)37(17-20(36)7-2)26-25-23(35(5)27(38)34-26)14-15-24(32-4)33-25/h10-15,20-22H,6-9,16-17H2,1-3,5H3/t20-,21+,22?/m1/s1.

What are the key properties of 4-[(2S,5R)-2,5-diethyl-4-[1-[4-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one?

4-[(2S,5R)-2,5-diethyl-4-[1-[4-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one has a molecular weight of 526.61 g/mol, XLogP of 6.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2S,5R)-2,5-diethyl-4-[1-[4-(trifluoromethyl)phenyl]butyl]piperazin-1-yl]-6-isocyano-1-methylpyrido[3,2-d]pyrimidin-2-one is sourced from PubChem (CID 167424441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).