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

C26H33ClFN11O2 — CID 11204066

IUPAC4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(4-chloro-2-fluorophenyl)-2-hydroxybenzamide
SMILESN[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)Nc4ccc(Cl)cc4F)c(O)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C26H33ClFN11O2/c27-13-1-4-21(20(28)5-13)34-23(41)19-3-2-18(8-22(19)40)33-24-35-25(38-9-14(29)6-15(30)10-38)37-26(36-24)39-11-16(31)7-17(32)12-39/h1-5,8,14-17,40H,6-7,9-12,29-32H2,(H,34,41)(H,33,35,36,37)/t14-,15+,16-,17+
InChIKeyRAETUZOHSDBBKT-WNKDZCFJSA-N
MW586.08 g/mol
LogP1.10
Rot. Bonds6

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

4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(4-chloro-2-fluorophenyl)-2-hydroxybenzamide (PubChem CID 11204066) has the molecular formula C26H33ClFN11O2 and a molecular weight of 586.08 g/mol. Its IUPAC name is 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(4-chloro-2-fluorophenyl)-2-hydroxybenzamide.

Molecular Properties

Compound Name4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(4-chloro-2-fluorophenyl)-2-hydroxybenzamide
PubChem CID11204066
Molecular FormulaC26H33ClFN11O2
Molecular Weight586.08 g/mol
Exact Mass585.25
IUPAC Name4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(4-chloro-2-fluorophenyl)-2-hydroxybenzamide
SMILESN[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)Nc4ccc(Cl)cc4F)c(O)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C26H33ClFN11O2/c27-13-1-4-21(20(28)5-13)34-23(41)19-3-2-18(8-22(19)40)33-24-35-25(38-9-14(29)6-15(30)10-38)37-26(36-24)39-11-16(31)7-17(32)12-39/h1-5,8,14-17,40H,6-7,9-12,29-32H2,(H,34,41)(H,33,35,36,37)/t14-,15+,16-,17+
InChIKeyRAETUZOHSDBBKT-WNKDZCFJSA-N
XLogP1.10
TPSA210.59 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500586.08
LogP ≤ 51.10
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(4-chloro-2-fluorophenyl)-2-hydroxybenzamide with MolForge

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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]-N-(4-chloro-2-fluorophenyl)-2-hydroxybenzamide?
The IUPAC name of 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(4-chloro-2-fluorophenyl)-2-hydroxybenzamide (CID 11204066) is 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(4-chloro-2-fluorophenyl)-2-hydroxybenzamide.
What is the SMILES notation for 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(4-chloro-2-fluorophenyl)-2-hydroxybenzamide?
The canonical SMILES for 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(4-chloro-2-fluorophenyl)-2-hydroxybenzamide is N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)Nc4ccc(Cl)cc4F)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]-N-(4-chloro-2-fluorophenyl)-2-hydroxybenzamide?
The InChIKey is RAETUZOHSDBBKT-WNKDZCFJSA-N. The full InChI is InChI=1S/C26H33ClFN11O2/c27-13-1-4-21(20(28)5-13)34-23(41)19-3-2-18(8-22(19)40)33-24-35-25(38-9-14(29)6-15(30)10-38)37-26(36-24)39-11-16(31)7-17(32)12-39/h1-5,8,14-17,40H,6-7,9-12,29-32H2,(H,34,41)(H,33,35,36,37)/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]-N-(4-chloro-2-fluorophenyl)-2-hydroxybenzamide?
4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(4-chloro-2-fluorophenyl)-2-hydroxybenzamide has a molecular weight of 586.08 g/mol, XLogP of 1.10, 6 rotatable bonds, 7 hydrogen bond donors, and 12 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]-N-(4-chloro-2-fluorophenyl)-2-hydroxybenzamide is sourced from PubChem (CID 11204066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).