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

C29H36F3N11O2 — CID 58949165

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

3-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxo-N-[3-(trifluoromethyl)phenyl]propanamide (PubChem CID 58949165) has the molecular formula C29H36F3N11O2 and a molecular weight of 627.68 g/mol. Its IUPAC name is 3-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxo-N-[3-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

• Compound Name: 3-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxo-N-[3-(trifluoromethyl)phenyl]propanamide
• PubChem CID: 58949165
• Molecular Formula: C29H36F3N11O2
• Molecular Weight: 627.68 g/mol
• Exact Mass: 627.30
• IUPAC Name: 3-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxo-N-[3-(trifluoromethyl)phenyl]propanamide
• SMILES: N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)CC(=O)Nc4cccc(C(F)(F)F)c4)cc3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
• InChI: InChI=1S/C29H36F3N11O2/c30-29(31,32)17-2-1-3-23(8-17)37-25(45)11-24(44)16-4-6-22(7-5-16)38-26-39-27(42-12-18(33)9-19(34)13-42)41-28(40-26)43-14-20(35)10-21(36)15-43/h1-8,18-21H,9-15,33-36H2,(H,37,45)(H,38,39,40,41)/t18-,19+,20-,21+
• InChIKey: NCOMMGHYLZDDIF-FXELSEDVSA-N
• XLogP: 1.57
• TPSA: 207.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	627.68
LogP ≤ 5	1.57
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[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxo-N-[3-(trifluoromethyl)phenyl]propanamide?

The IUPAC name of 3-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxo-N-[3-(trifluoromethyl)phenyl]propanamide (CID 58949165) is 3-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxo-N-[3-(trifluoromethyl)phenyl]propanamide.

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

The canonical SMILES for 3-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxo-N-[3-(trifluoromethyl)phenyl]propanamide is N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)CC(=O)Nc4cccc(C(F)(F)F)c4)cc3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1.

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

The InChIKey is NCOMMGHYLZDDIF-FXELSEDVSA-N. The full InChI is InChI=1S/C29H36F3N11O2/c30-29(31,32)17-2-1-3-23(8-17)37-25(45)11-24(44)16-4-6-22(7-5-16)38-26-39-27(42-12-18(33)9-19(34)13-42)41-28(40-26)43-14-20(35)10-21(36)15-43/h1-8,18-21H,9-15,33-36H2,(H,37,45)(H,38,39,40,41)/t18-,19+,20-,21+.

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

3-[4-[[4,6-bis[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxo-N-[3-(trifluoromethyl)phenyl]propanamide has a molecular weight of 627.68 g/mol, XLogP of 1.57, 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[(3R,5S)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-3-oxo-N-[3-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 58949165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).