methyl 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-(trifluoromethyl)benzoate

C17H20F3N5O2 — CID 169374811

IUPACmethyl 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(N2C(N)=NC(N)=NC23CCCCC3)cc1C(F)(F)F
InChIInChI=1S/C17H20F3N5O2/c1-27-13(26)11-6-5-10(9-12(11)17(18,19)20)25-15(22)23-14(21)24-16(25)7-3-2-4-8-16/h5-6,9H,2-4,7-8H2,1H3,(H4,21,22,23,24)
InChIKeyJXNPCFRWSWSVQD-UHFFFAOYSA-N
MW383.37 g/mol
LogP2.60
Rot. Bonds2

About methyl 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-(trifluoromethyl)benzoate

methyl 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-(trifluoromethyl)benzoate (PubChem CID 169374811) has the molecular formula C17H20F3N5O2 and a molecular weight of 383.37 g/mol. Its IUPAC name is methyl 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-(trifluoromethyl)benzoate
PubChem CID169374811
Molecular FormulaC17H20F3N5O2
Molecular Weight383.37 g/mol
Exact Mass383.16
IUPAC Namemethyl 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1ccc(N2C(N)=NC(N)=NC23CCCCC3)cc1C(F)(F)F
InChIInChI=1S/C17H20F3N5O2/c1-27-13(26)11-6-5-10(9-12(11)17(18,19)20)25-15(22)23-14(21)24-16(25)7-3-2-4-8-16/h5-6,9H,2-4,7-8H2,1H3,(H4,21,22,23,24)
InChIKeyJXNPCFRWSWSVQD-UHFFFAOYSA-N
XLogP2.60
TPSA106.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-(trifluoromethyl)benzoate?
The IUPAC name of methyl 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-(trifluoromethyl)benzoate (CID 169374811) is methyl 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-(trifluoromethyl)benzoate is COC(=O)c1ccc(N2C(N)=NC(N)=NC23CCCCC3)cc1C(F)(F)F.
What is the InChIKey of methyl 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-(trifluoromethyl)benzoate?
The InChIKey is JXNPCFRWSWSVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20F3N5O2/c1-27-13(26)11-6-5-10(9-12(11)17(18,19)20)25-15(22)23-14(21)24-16(25)7-3-2-4-8-16/h5-6,9H,2-4,7-8H2,1H3,(H4,21,22,23,24).
What are the key properties of methyl 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-(trifluoromethyl)benzoate?
methyl 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-(trifluoromethyl)benzoate has a molecular weight of 383.37 g/mol, XLogP of 2.60, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 169374811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).