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

C27H34F3N11O3 — CID 11786871

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

4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxy-N-[3-(trifluoromethoxy)phenyl]benzamide (PubChem CID 11786871) has the molecular formula C27H34F3N11O3 and a molecular weight of 617.64 g/mol. Its IUPAC name is 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxy-N-[3-(trifluoromethoxy)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxy-N-[3-(trifluoromethoxy)phenyl]benzamide
• PubChem CID: 11786871
• Molecular Formula: C27H34F3N11O3
• Molecular Weight: 617.64 g/mol
• Exact Mass: 617.28
• IUPAC Name: 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxy-N-[3-(trifluoromethoxy)phenyl]benzamide
• SMILES: N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)Nc4cccc(OC(F)(F)F)c4)c(O)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
• InChI: InChI=1S/C27H34F3N11O3/c28-27(29,30)44-20-3-1-2-18(8-20)35-23(43)21-5-4-19(9-22(21)42)36-24-37-25(40-10-14(31)6-15(32)11-40)39-26(38-24)41-12-16(33)7-17(34)13-41/h1-5,8-9,14-17,42H,6-7,10-13,31-34H2,(H,35,43)(H,36,37,38,39)/t14-,15+,16-,17+
• InChIKey: DYWYBUNWNTWYQN-WNKDZCFJSA-N
• XLogP: 1.20
• TPSA: 219.82 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	617.64
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxy-N-[3-(trifluoromethoxy)phenyl]benzamide (CID 11786871) is 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxy-N-[3-(trifluoromethoxy)phenyl]benzamide.

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

The canonical SMILES for 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxy-N-[3-(trifluoromethoxy)phenyl]benzamide is N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)Nc4cccc(OC(F)(F)F)c4)c(O)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1.

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

The InChIKey is DYWYBUNWNTWYQN-WNKDZCFJSA-N. The full InChI is InChI=1S/C27H34F3N11O3/c28-27(29,30)44-20-3-1-2-18(8-20)35-23(43)21-5-4-19(9-22(21)42)36-24-37-25(40-10-14(31)6-15(32)11-40)39-26(38-24)41-12-16(33)7-17(34)13-41/h1-5,8-9,14-17,42H,6-7,10-13,31-34H2,(H,35,43)(H,36,37,38,39)/t14-,15+,16-,17+.

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

4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxy-N-[3-(trifluoromethoxy)phenyl]benzamide has a molecular weight of 617.64 g/mol, XLogP of 1.20, 7 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxy-N-[3-(trifluoromethoxy)phenyl]benzamide is sourced from PubChem (CID 11786871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).