4-[[4-(pentylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide

C17H21F3N6O2 — CID 71588874

IUPAC4-[[4-(pentylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide
SMILESCCCCCNc1nc(Nc2ccc(C(N)=O)cc2)nc(OCC(F)(F)F)n1
InChIInChI=1S/C17H21F3N6O2/c1-2-3-4-9-22-14-24-15(26-16(25-14)28-10-17(18,19)20)23-12-7-5-11(6-8-12)13(21)27/h5-8H,2-4,9-10H2,1H3,(H2,21,27)(H2,22,23,24,25,26)
InChIKeyLYCSMLALEORXJQ-UHFFFAOYSA-N
MW398.39 g/mol
LogP3.26
Rot. Bonds10

About 4-[[4-(pentylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide

4-[[4-(pentylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide (PubChem CID 71588874) has the molecular formula C17H21F3N6O2 and a molecular weight of 398.39 g/mol. Its IUPAC name is 4-[[4-(pentylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide.

Molecular Properties

Compound Name4-[[4-(pentylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide
PubChem CID71588874
Molecular FormulaC17H21F3N6O2
Molecular Weight398.39 g/mol
Exact Mass398.17
IUPAC Name4-[[4-(pentylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide
SMILESCCCCCNc1nc(Nc2ccc(C(N)=O)cc2)nc(OCC(F)(F)F)n1
InChIInChI=1S/C17H21F3N6O2/c1-2-3-4-9-22-14-24-15(26-16(25-14)28-10-17(18,19)20)23-12-7-5-11(6-8-12)13(21)27/h5-8H,2-4,9-10H2,1H3,(H2,21,27)(H2,22,23,24,25,26)
InChIKeyLYCSMLALEORXJQ-UHFFFAOYSA-N
XLogP3.26
TPSA115.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(pentylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide?
The IUPAC name of 4-[[4-(pentylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide (CID 71588874) is 4-[[4-(pentylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide.
What is the SMILES notation for 4-[[4-(pentylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide?
The canonical SMILES for 4-[[4-(pentylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide is CCCCCNc1nc(Nc2ccc(C(N)=O)cc2)nc(OCC(F)(F)F)n1.
What is the InChIKey of 4-[[4-(pentylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide?
The InChIKey is LYCSMLALEORXJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N6O2/c1-2-3-4-9-22-14-24-15(26-16(25-14)28-10-17(18,19)20)23-12-7-5-11(6-8-12)13(21)27/h5-8H,2-4,9-10H2,1H3,(H2,21,27)(H2,22,23,24,25,26).
What are the key properties of 4-[[4-(pentylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide?
4-[[4-(pentylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide has a molecular weight of 398.39 g/mol, XLogP of 3.26, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(pentylamino)-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]amino]benzamide is sourced from PubChem (CID 71588874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).