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

C27H34F3N11O2 — CID 11215571

IUPAC4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESN[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)Nc4cccc(C(F)(F)F)c4)c(O)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C27H34F3N11O2/c28-27(29,30)14-2-1-3-19(6-14)35-23(43)21-5-4-20(9-22(21)42)36-24-37-25(40-10-15(31)7-16(32)11-40)39-26(38-24)41-12-17(33)8-18(34)13-41/h1-6,9,15-18,42H,7-8,10-13,31-34H2,(H,35,43)(H,36,37,38,39)/t15-,16+,17-,18+
InChIKeyNZHOZMFOZNQVKX-USTZCAOPSA-N
MW601.64 g/mol
LogP1.32
Rot. Bonds6

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

4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 11215571) has the molecular formula C27H34F3N11O2 and a molecular weight of 601.64 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-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID11215571
Molecular FormulaC27H34F3N11O2
Molecular Weight601.64 g/mol
Exact Mass601.28
IUPAC Name4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESN[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)Nc4cccc(C(F)(F)F)c4)c(O)c3)nc(N3C[C@H](N)C[C@H](N)C3)n2)C1
InChIInChI=1S/C27H34F3N11O2/c28-27(29,30)14-2-1-3-19(6-14)35-23(43)21-5-4-20(9-22(21)42)36-24-37-25(40-10-15(31)7-16(32)11-40)39-26(38-24)41-12-17(33)8-18(34)13-41/h1-6,9,15-18,42H,7-8,10-13,31-34H2,(H,35,43)(H,36,37,38,39)/t15-,16+,17-,18+
InChIKeyNZHOZMFOZNQVKX-USTZCAOPSA-N
XLogP1.32
TPSA210.59 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500601.64
LogP ≤ 51.32
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]-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide 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]-2-hydroxy-N-[3-(trifluoromethyl)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-(trifluoromethyl)phenyl]benzamide (CID 11215571) is 4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxy-N-[3-(trifluoromethyl)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-(trifluoromethyl)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-(trifluoromethyl)phenyl]benzamide is N[C@@H]1C[C@H](N)CN(c2nc(Nc3ccc(C(=O)Nc4cccc(C(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-(trifluoromethyl)phenyl]benzamide?
The InChIKey is NZHOZMFOZNQVKX-USTZCAOPSA-N. The full InChI is InChI=1S/C27H34F3N11O2/c28-27(29,30)14-2-1-3-19(6-14)35-23(43)21-5-4-20(9-22(21)42)36-24-37-25(40-10-15(31)7-16(32)11-40)39-26(38-24)41-12-17(33)8-18(34)13-41/h1-6,9,15-18,42H,7-8,10-13,31-34H2,(H,35,43)(H,36,37,38,39)/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]-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide?
4-[[4,6-bis[(3S,5R)-3,5-diaminopiperidin-1-yl]-1,3,5-triazin-2-yl]amino]-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 601.64 g/mol, XLogP of 1.32, 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]-2-hydroxy-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 11215571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).