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

C28H36FN11O2 — CID 87828316

IUPAC3-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-fluoro-3-oxo-N-phenylpropanamide
SMILESN[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)CC(=O)N(F)c4ccccc4)cc3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C28H36FN11O2/c29-40(23-4-2-1-3-5-23)25(42)12-24(41)17-6-8-22(9-7-17)34-26-35-27(38-13-18(30)10-19(31)14-38)37-28(36-26)39-15-20(32)11-21(33)16-39/h1-9,18-21H,10-16,30-33H2,(H,34,35,36,37)/t18-,19+,20-,21+
InChIKeyCKOUKFIHCALBRS-FXELSEDVSA-N
MW577.67 g/mol
LogP0.84
Rot. Bonds8

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

3-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-fluoro-3-oxo-N-phenylpropanamide (PubChem CID 87828316) 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-fluoro-3-oxo-N-phenylpropanamide.

Molecular Properties

Compound Name3-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-fluoro-3-oxo-N-phenylpropanamide
PubChem CID87828316
Molecular FormulaC28H36FN11O2
Molecular Weight577.67 g/mol
Exact Mass577.30
IUPAC Name3-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-fluoro-3-oxo-N-phenylpropanamide
SMILESN[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)CC(=O)N(F)c4ccccc4)cc3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C28H36FN11O2/c29-40(23-4-2-1-3-5-23)25(42)12-24(41)17-6-8-22(9-7-17)34-26-35-27(38-13-18(30)10-19(31)14-38)37-28(36-26)39-15-20(32)11-21(33)16-39/h1-9,18-21H,10-16,30-33H2,(H,34,35,36,37)/t18-,19+,20-,21+
InChIKeyCKOUKFIHCALBRS-FXELSEDVSA-N
XLogP0.84
TPSA198.64 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.67
LogP ≤ 50.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-fluoro-3-oxo-N-phenylpropanamide with MolForge

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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-fluoro-3-oxo-N-phenylpropanamide?
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-fluoro-3-oxo-N-phenylpropanamide (CID 87828316) is 3-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-fluoro-3-oxo-N-phenylpropanamide.
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-fluoro-3-oxo-N-phenylpropanamide?
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-fluoro-3-oxo-N-phenylpropanamide is N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)CC(=O)N(F)c4ccccc4)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-fluoro-3-oxo-N-phenylpropanamide?
The InChIKey is CKOUKFIHCALBRS-FXELSEDVSA-N. The full InChI is InChI=1S/C28H36FN11O2/c29-40(23-4-2-1-3-5-23)25(42)12-24(41)17-6-8-22(9-7-17)34-26-35-27(38-13-18(30)10-19(31)14-38)37-28(36-26)39-15-20(32)11-21(33)16-39/h1-9,18-21H,10-16,30-33H2,(H,34,35,36,37)/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-fluoro-3-oxo-N-phenylpropanamide?
3-[4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]phenyl]-N-fluoro-3-oxo-N-phenylpropanamide has a molecular weight of 577.67 g/mol, XLogP of 0.84, 8 rotatable bonds, 5 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-fluoro-3-oxo-N-phenylpropanamide is sourced from PubChem (CID 87828316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).