3-[[4-[[4-(aminomethyl)phenyl]methylamino]-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]amino]azepan-2-one

C19H25F3N8O — CID 134108531

IUPAC3-[[4-[[4-(aminomethyl)phenyl]methylamino]-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]amino]azepan-2-one
SMILESNCc1ccc(CNc2nc(NCC(F)(F)F)nc(NC3CCCCNC3=O)n2)cc1
InChIInChI=1S/C19H25F3N8O/c20-19(21,22)11-26-17-28-16(25-10-13-6-4-12(9-23)5-7-13)29-18(30-17)27-14-3-1-2-8-24-15(14)31/h4-7,14H,1-3,8-11,23H2,(H,24,31)(H3,25,26,27,28,29,30)
InChIKeyXLUGZNUFNXVDDB-UHFFFAOYSA-N
MW438.46 g/mol
LogP2.00
Rot. Bonds8

About 3-[[4-[[4-(aminomethyl)phenyl]methylamino]-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]amino]azepan-2-one

3-[[4-[[4-(aminomethyl)phenyl]methylamino]-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]amino]azepan-2-one (PubChem CID 134108531) has the molecular formula C19H25F3N8O and a molecular weight of 438.46 g/mol. Its IUPAC name is 3-[[4-[[4-(aminomethyl)phenyl]methylamino]-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]amino]azepan-2-one.

Molecular Properties

Compound Name3-[[4-[[4-(aminomethyl)phenyl]methylamino]-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]amino]azepan-2-one
PubChem CID134108531
Molecular FormulaC19H25F3N8O
Molecular Weight438.46 g/mol
Exact Mass438.21
IUPAC Name3-[[4-[[4-(aminomethyl)phenyl]methylamino]-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]amino]azepan-2-one
SMILESNCc1ccc(CNc2nc(NCC(F)(F)F)nc(NC3CCCCNC3=O)n2)cc1
InChIInChI=1S/C19H25F3N8O/c20-19(21,22)11-26-17-28-16(25-10-13-6-4-12(9-23)5-7-13)29-18(30-17)27-14-3-1-2-8-24-15(14)31/h4-7,14H,1-3,8-11,23H2,(H,24,31)(H3,25,26,27,28,29,30)
InChIKeyXLUGZNUFNXVDDB-UHFFFAOYSA-N
XLogP2.00
TPSA129.88 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 52.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(aminomethyl)phenyl]methylamino]-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]amino]azepan-2-one?
The IUPAC name of 3-[[4-[[4-(aminomethyl)phenyl]methylamino]-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]amino]azepan-2-one (CID 134108531) is 3-[[4-[[4-(aminomethyl)phenyl]methylamino]-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]amino]azepan-2-one.
What is the SMILES notation for 3-[[4-[[4-(aminomethyl)phenyl]methylamino]-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]amino]azepan-2-one?
The canonical SMILES for 3-[[4-[[4-(aminomethyl)phenyl]methylamino]-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]amino]azepan-2-one is NCc1ccc(CNc2nc(NCC(F)(F)F)nc(NC3CCCCNC3=O)n2)cc1.
What is the InChIKey of 3-[[4-[[4-(aminomethyl)phenyl]methylamino]-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]amino]azepan-2-one?
The InChIKey is XLUGZNUFNXVDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N8O/c20-19(21,22)11-26-17-28-16(25-10-13-6-4-12(9-23)5-7-13)29-18(30-17)27-14-3-1-2-8-24-15(14)31/h4-7,14H,1-3,8-11,23H2,(H,24,31)(H3,25,26,27,28,29,30).
What are the key properties of 3-[[4-[[4-(aminomethyl)phenyl]methylamino]-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]amino]azepan-2-one?
3-[[4-[[4-(aminomethyl)phenyl]methylamino]-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]amino]azepan-2-one has a molecular weight of 438.46 g/mol, XLogP of 2.00, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-(aminomethyl)phenyl]methylamino]-6-(2,2,2-trifluoroethylamino)-1,3,5-triazin-2-yl]amino]azepan-2-one is sourced from PubChem (CID 134108531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).