5-[4-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-N-hydroxypentanamide

C22H30F3N9O3 — CID 171478100

IUPAC5-[4-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-N-hydroxypentanamide
SMILESNc1ncc(-c2nc(N3CCOCC3)nc(N3CCN(CCCCC(=O)NO)CC3)n2)cc1C(F)(F)F
InChIInChI=1S/C22H30F3N9O3/c23-22(24,25)16-13-15(14-27-18(16)26)19-28-20(30-21(29-19)34-9-11-37-12-10-34)33-7-5-32(6-8-33)4-2-1-3-17(35)31-36/h13-14,36H,1-12H2,(H2,26,27)(H,31,35)
InChIKeyPRZOQTUQAJKZMR-UHFFFAOYSA-N
MW525.54 g/mol
LogP1.17
Rot. Bonds8

About 5-[4-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-N-hydroxypentanamide

5-[4-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-N-hydroxypentanamide (PubChem CID 171478100) has the molecular formula C22H30F3N9O3 and a molecular weight of 525.54 g/mol. Its IUPAC name is 5-[4-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-N-hydroxypentanamide.

Molecular Properties

Compound Name5-[4-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-N-hydroxypentanamide
PubChem CID171478100
Molecular FormulaC22H30F3N9O3
Molecular Weight525.54 g/mol
Exact Mass525.24
IUPAC Name5-[4-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-N-hydroxypentanamide
SMILESNc1ncc(-c2nc(N3CCOCC3)nc(N3CCN(CCCCC(=O)NO)CC3)n2)cc1C(F)(F)F
InChIInChI=1S/C22H30F3N9O3/c23-22(24,25)16-13-15(14-27-18(16)26)19-28-20(30-21(29-19)34-9-11-37-12-10-34)33-7-5-32(6-8-33)4-2-1-3-17(35)31-36/h13-14,36H,1-12H2,(H2,26,27)(H,31,35)
InChIKeyPRZOQTUQAJKZMR-UHFFFAOYSA-N
XLogP1.17
TPSA145.86 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.54
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-N-hydroxypentanamide?
The IUPAC name of 5-[4-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-N-hydroxypentanamide (CID 171478100) is 5-[4-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-N-hydroxypentanamide.
What is the SMILES notation for 5-[4-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-N-hydroxypentanamide?
The canonical SMILES for 5-[4-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-N-hydroxypentanamide is Nc1ncc(-c2nc(N3CCOCC3)nc(N3CCN(CCCCC(=O)NO)CC3)n2)cc1C(F)(F)F.
What is the InChIKey of 5-[4-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-N-hydroxypentanamide?
The InChIKey is PRZOQTUQAJKZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N9O3/c23-22(24,25)16-13-15(14-27-18(16)26)19-28-20(30-21(29-19)34-9-11-37-12-10-34)33-7-5-32(6-8-33)4-2-1-3-17(35)31-36/h13-14,36H,1-12H2,(H2,26,27)(H,31,35).
What are the key properties of 5-[4-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-N-hydroxypentanamide?
5-[4-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-N-hydroxypentanamide has a molecular weight of 525.54 g/mol, XLogP of 1.17, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-6-morpholin-4-yl-1,3,5-triazin-2-yl]piperazin-1-yl]-N-hydroxypentanamide is sourced from PubChem (CID 171478100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).