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

C26H34FN11O2 — CID 11214997

IUPAC4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(4-fluorophenyl)-2-hydroxybenzamide
SMILESN[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)Nc4ccc(F)cc4)c(O)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C26H34FN11O2/c27-14-1-3-19(4-2-14)32-23(40)21-6-5-20(9-22(21)39)33-24-34-25(37-10-15(28)7-16(29)11-37)36-26(35-24)38-12-17(30)8-18(31)13-38/h1-6,9,15-18,39H,7-8,10-13,28-31H2,(H,32,40)(H,33,34,35,36)/t15-,16+,17-,18+
InChIKeyATAKLOXEKOHLQH-USTZCAOPSA-N
MW551.63 g/mol
LogP0.44
Rot. Bonds6

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

4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(4-fluorophenyl)-2-hydroxybenzamide (PubChem CID 11214997) has the molecular formula C26H34FN11O2 and a molecular weight of 551.63 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-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-fluorophenyl)-2-hydroxybenzamide
PubChem CID11214997
Molecular FormulaC26H34FN11O2
Molecular Weight551.63 g/mol
Exact Mass551.29
IUPAC Name4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(4-fluorophenyl)-2-hydroxybenzamide
SMILESN[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)Nc4ccc(F)cc4)c(O)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C26H34FN11O2/c27-14-1-3-19(4-2-14)32-23(40)21-6-5-20(9-22(21)39)33-24-34-25(37-10-15(28)7-16(29)11-37)36-26(35-24)38-12-17(30)8-18(31)13-38/h1-6,9,15-18,39H,7-8,10-13,28-31H2,(H,32,40)(H,33,34,35,36)/t15-,16+,17-,18+
InChIKeyATAKLOXEKOHLQH-USTZCAOPSA-N
XLogP0.44
TPSA210.59 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500551.63
LogP ≤ 50.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

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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-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-fluorophenyl)-2-hydroxybenzamide (CID 11214997) is 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(4-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-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-fluorophenyl)-2-hydroxybenzamide is N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)Nc4ccc(F)cc4)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-fluorophenyl)-2-hydroxybenzamide?
The InChIKey is ATAKLOXEKOHLQH-USTZCAOPSA-N. The full InChI is InChI=1S/C26H34FN11O2/c27-14-1-3-19(4-2-14)32-23(40)21-6-5-20(9-22(21)39)33-24-34-25(37-10-15(28)7-16(29)11-37)36-26(35-24)38-12-17(30)8-18(31)13-38/h1-6,9,15-18,39H,7-8,10-13,28-31H2,(H,32,40)(H,33,34,35,36)/t15-,16+,17-,18+.
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-fluorophenyl)-2-hydroxybenzamide?
4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(4-fluorophenyl)-2-hydroxybenzamide has a molecular weight of 551.63 g/mol, XLogP of 0.44, 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-fluorophenyl)-2-hydroxybenzamide is sourced from PubChem (CID 11214997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).