5-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

C19H25F3N6O — CID 169374253

IUPAC5-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(c2cc(N3CCOCC3)cc(C(F)(F)F)c2)C(N)=N1
InChIInChI=1S/C19H25F3N6O/c20-19(21,22)13-10-14(27-6-8-29-9-7-27)12-15(11-13)28-17(24)25-16(23)26-18(28)4-2-1-3-5-18/h10-12H,1-9H2,(H4,23,24,25,26)
InChIKeyLSTURGMWRIBSFJ-UHFFFAOYSA-N
MW410.44 g/mol
LogP2.65
Rot. Bonds2

About 5-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

5-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169374253) has the molecular formula C19H25F3N6O and a molecular weight of 410.44 g/mol. Its IUPAC name is 5-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name5-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
PubChem CID169374253
Molecular FormulaC19H25F3N6O
Molecular Weight410.44 g/mol
Exact Mass410.20
IUPAC Name5-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(c2cc(N3CCOCC3)cc(C(F)(F)F)c2)C(N)=N1
InChIInChI=1S/C19H25F3N6O/c20-19(21,22)13-10-14(27-6-8-29-9-7-27)12-15(11-13)28-17(24)25-16(23)26-18(28)4-2-1-3-5-18/h10-12H,1-9H2,(H4,23,24,25,26)
InChIKeyLSTURGMWRIBSFJ-UHFFFAOYSA-N
XLogP2.65
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.44
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The IUPAC name of 5-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169374253) is 5-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.
What is the SMILES notation for 5-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The canonical SMILES for 5-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is NC1=NC2(CCCCC2)N(c2cc(N3CCOCC3)cc(C(F)(F)F)c2)C(N)=N1.
What is the InChIKey of 5-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The InChIKey is LSTURGMWRIBSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N6O/c20-19(21,22)13-10-14(27-6-8-29-9-7-27)12-15(11-13)28-17(24)25-16(23)26-18(28)4-2-1-3-5-18/h10-12H,1-9H2,(H4,23,24,25,26).
What are the key properties of 5-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
5-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 410.44 g/mol, XLogP of 2.65, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-morpholin-4-yl-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169374253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).