3-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(4-fluorophenyl)-3-oxopropanamide

C28H36FN11O2 — CID 58948895

About 3-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(4-fluorophenyl)-3-oxopropanamide

3-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(4-fluorophenyl)-3-oxopropanamide (PubChem CID 58948895) has the molecular formula C28H36FN11O2 and a molecular weight of 577.67 g/mol. Its IUPAC name is 3-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(4-fluorophenyl)-3-oxopropanamide.

Molecular Properties

• Compound Name: 3-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(4-fluorophenyl)-3-oxopropanamide
• PubChem CID: 58948895
• Molecular Formula: C28H36FN11O2
• Molecular Weight: 577.67 g/mol
• Exact Mass: 577.30
• IUPAC Name: 3-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(4-fluorophenyl)-3-oxopropanamide
• SMILES: N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)CC(=O)Nc4ccc(F)cc4)cc3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
• InChI: InChI=1S/C28H36FN11O2/c29-17-3-7-22(8-4-17)34-25(42)11-24(41)16-1-5-23(6-2-16)35-26-36-27(39-12-18(30)9-19(31)13-39)38-28(37-26)40-14-20(32)10-21(33)15-40/h1-8,18-21H,9-15,30-33H2,(H,34,42)(H,35,36,37,38)/t18-,19+,20-,21+
• InChIKey: YUSLGYQGJWFRLH-FXELSEDVSA-N
• XLogP: 0.70
• TPSA: 207.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	577.67
LogP ≤ 5	0.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(4-fluorophenyl)-3-oxopropanamide?

The IUPAC name of 3-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(4-fluorophenyl)-3-oxopropanamide (CID 58948895) is 3-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(4-fluorophenyl)-3-oxopropanamide.

What is the SMILES notation for 3-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(4-fluorophenyl)-3-oxopropanamide?

The canonical SMILES for 3-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(4-fluorophenyl)-3-oxopropanamide is N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)CC(=O)Nc4ccc(F)cc4)cc3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1.

What is the InChIKey of 3-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(4-fluorophenyl)-3-oxopropanamide?

The InChIKey is YUSLGYQGJWFRLH-FXELSEDVSA-N. The full InChI is InChI=1S/C28H36FN11O2/c29-17-3-7-22(8-4-17)34-25(42)11-24(41)16-1-5-23(6-2-16)35-26-36-27(39-12-18(30)9-19(31)13-39)38-28(37-26)40-14-20(32)10-21(33)15-40/h1-8,18-21H,9-15,30-33H2,(H,34,42)(H,35,36,37,38)/t18-,19+,20-,21+.

What are the key properties of 3-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(4-fluorophenyl)-3-oxopropanamide?

3-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(4-fluorophenyl)-3-oxopropanamide has a molecular weight of 577.67 g/mol, XLogP of 0.70, 8 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-(4-fluorophenyl)-3-oxopropanamide is sourced from PubChem (CID 58948895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).