3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]-1,3-diazinan-4-one

C27H36F3N7O3 — CID 155903635

About 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]-1,3-diazinan-4-one

3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]-1,3-diazinan-4-one (PubChem CID 155903635) has the molecular formula C27H36F3N7O3 and a molecular weight of 563.63 g/mol. Its IUPAC name is 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]-1,3-diazinan-4-one.

Molecular Properties

• Compound Name: 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]-1,3-diazinan-4-one
• PubChem CID: 155903635
• Molecular Formula: C27H36F3N7O3
• Molecular Weight: 563.63 g/mol
• Exact Mass: 563.28
• IUPAC Name: 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]-1,3-diazinan-4-one
• SMILES: C[C@H](CC(=O)N1CCC(O)(CN2CNC(NCCNc3nccc(C(F)(F)F)n3)CC2=O)CC1)c1ccccc1
• InChI: InChI=1S/C27H36F3N7O3/c1-19(20-5-3-2-4-6-20)15-23(38)36-13-8-26(40,9-14-36)17-37-18-34-22(16-24(37)39)31-11-12-33-25-32-10-7-21(35-25)27(28,29)30/h2-7,10,19,22,31,34,40H,8-9,11-18H2,1H3,(H,32,33,35)/t19-,22?/m1/s1
• InChIKey: ZKCOSMNKHHKYNX-LCQOSCCDSA-N
• XLogP: 2.15
• TPSA: 122.72 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.63
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]-1,3-diazinan-4-one?

The IUPAC name of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]-1,3-diazinan-4-one (CID 155903635) is 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]-1,3-diazinan-4-one.

What is the SMILES notation for 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]-1,3-diazinan-4-one?

The canonical SMILES for 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]-1,3-diazinan-4-one is C[C@H](CC(=O)N1CCC(O)(CN2CNC(NCCNc3nccc(C(F)(F)F)n3)CC2=O)CC1)c1ccccc1.

What is the InChIKey of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]-1,3-diazinan-4-one?

The InChIKey is ZKCOSMNKHHKYNX-LCQOSCCDSA-N. The full InChI is InChI=1S/C27H36F3N7O3/c1-19(20-5-3-2-4-6-20)15-23(38)36-13-8-26(40,9-14-36)17-37-18-34-22(16-24(37)39)31-11-12-33-25-32-10-7-21(35-25)27(28,29)30/h2-7,10,19,22,31,34,40H,8-9,11-18H2,1H3,(H,32,33,35)/t19-,22?/m1/s1.

What are the key properties of 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]-1,3-diazinan-4-one?

3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]-1,3-diazinan-4-one has a molecular weight of 563.63 g/mol, XLogP of 2.15, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-hydroxy-1-[(3R)-3-phenylbutanoyl]piperidin-4-yl]methyl]-6-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethylamino]-1,3-diazinan-4-one is sourced from PubChem (CID 155903635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).