5-[2-(5-methyl-2-propan-2-ylphenoxy)-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

C25H30F3N5O — CID 169375471

IUPAC5-[2-(5-methyl-2-propan-2-ylphenoxy)-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESCc1ccc(C(C)C)c(Oc2ccc(C(F)(F)F)cc2N2C(N)=NC(N)=NC23CCCCC3)c1
InChIInChI=1S/C25H30F3N5O/c1-15(2)18-9-7-16(3)13-21(18)34-20-10-8-17(25(26,27)28)14-19(20)33-23(30)31-22(29)32-24(33)11-5-4-6-12-24/h7-10,13-15H,4-6,11-12H2,1-3H3,(H4,29,30,31,32)
InChIKeySFOANMNFONKIOU-UHFFFAOYSA-N
MW473.54 g/mol
LogP6.04
Rot. Bonds4

About 5-[2-(5-methyl-2-propan-2-ylphenoxy)-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

5-[2-(5-methyl-2-propan-2-ylphenoxy)-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169375471) has the molecular formula C25H30F3N5O and a molecular weight of 473.54 g/mol. Its IUPAC name is 5-[2-(5-methyl-2-propan-2-ylphenoxy)-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name5-[2-(5-methyl-2-propan-2-ylphenoxy)-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
PubChem CID169375471
Molecular FormulaC25H30F3N5O
Molecular Weight473.54 g/mol
Exact Mass473.24
IUPAC Name5-[2-(5-methyl-2-propan-2-ylphenoxy)-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESCc1ccc(C(C)C)c(Oc2ccc(C(F)(F)F)cc2N2C(N)=NC(N)=NC23CCCCC3)c1
InChIInChI=1S/C25H30F3N5O/c1-15(2)18-9-7-16(3)13-21(18)34-20-10-8-17(25(26,27)28)14-19(20)33-23(30)31-22(29)32-24(33)11-5-4-6-12-24/h7-10,13-15H,4-6,11-12H2,1-3H3,(H4,29,30,31,32)
InChIKeySFOANMNFONKIOU-UHFFFAOYSA-N
XLogP6.04
TPSA89.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.54
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(5-methyl-2-propan-2-ylphenoxy)-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The IUPAC name of 5-[2-(5-methyl-2-propan-2-ylphenoxy)-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169375471) is 5-[2-(5-methyl-2-propan-2-ylphenoxy)-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.
What is the SMILES notation for 5-[2-(5-methyl-2-propan-2-ylphenoxy)-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The canonical SMILES for 5-[2-(5-methyl-2-propan-2-ylphenoxy)-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is Cc1ccc(C(C)C)c(Oc2ccc(C(F)(F)F)cc2N2C(N)=NC(N)=NC23CCCCC3)c1.
What is the InChIKey of 5-[2-(5-methyl-2-propan-2-ylphenoxy)-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The InChIKey is SFOANMNFONKIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N5O/c1-15(2)18-9-7-16(3)13-21(18)34-20-10-8-17(25(26,27)28)14-19(20)33-23(30)31-22(29)32-24(33)11-5-4-6-12-24/h7-10,13-15H,4-6,11-12H2,1-3H3,(H4,29,30,31,32).
What are the key properties of 5-[2-(5-methyl-2-propan-2-ylphenoxy)-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
5-[2-(5-methyl-2-propan-2-ylphenoxy)-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 473.54 g/mol, XLogP of 6.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(5-methyl-2-propan-2-ylphenoxy)-5-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169375471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).