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

C19H25F3N6O — CID 169375553

IUPAC5-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(c2ccc(N3CCOCC3)cc2C(F)(F)F)C(N)=N1
InChIInChI=1S/C19H25F3N6O/c20-19(21,22)14-12-13(27-8-10-29-11-9-27)4-5-15(14)28-17(24)25-16(23)26-18(28)6-2-1-3-7-18/h4-5,12H,1-3,6-11H2,(H4,23,24,25,26)
InChIKeyZPFHWULWUCBFOC-UHFFFAOYSA-N
MW410.44 g/mol
LogP2.65
Rot. Bonds2

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

5-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169375553) has the molecular formula C19H25F3N6O and a molecular weight of 410.44 g/mol. Its IUPAC name is 5-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name5-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
PubChem CID169375553
Molecular FormulaC19H25F3N6O
Molecular Weight410.44 g/mol
Exact Mass410.20
IUPAC Name5-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(c2ccc(N3CCOCC3)cc2C(F)(F)F)C(N)=N1
InChIInChI=1S/C19H25F3N6O/c20-19(21,22)14-12-13(27-8-10-29-11-9-27)4-5-15(14)28-17(24)25-16(23)26-18(28)6-2-1-3-7-18/h4-5,12H,1-3,6-11H2,(H4,23,24,25,26)
InChIKeyZPFHWULWUCBFOC-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-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The IUPAC name of 5-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169375553) is 5-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.
What is the SMILES notation for 5-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The canonical SMILES for 5-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is NC1=NC2(CCCCC2)N(c2ccc(N3CCOCC3)cc2C(F)(F)F)C(N)=N1.
What is the InChIKey of 5-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The InChIKey is ZPFHWULWUCBFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N6O/c20-19(21,22)14-12-13(27-8-10-29-11-9-27)4-5-15(14)28-17(24)25-16(23)26-18(28)6-2-1-3-7-18/h4-5,12H,1-3,6-11H2,(H4,23,24,25,26).
What are the key properties of 5-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
5-[4-morpholin-4-yl-2-(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-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169375553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).