6-[2-(ethoxymethoxy)-4-(trifluoromethyl)phenyl]-5-methyl-N-[(3R)-1-methylpiperidin-3-yl]-1,2,4-triazin-3-amine

C20H26F3N5O2 — CID 168973377

IUPAC6-[2-(ethoxymethoxy)-4-(trifluoromethyl)phenyl]-5-methyl-N-[(3R)-1-methylpiperidin-3-yl]-1,2,4-triazin-3-amine
SMILESCCOCOc1cc(C(F)(F)F)ccc1-c1nnc(N[C@@H]2CCCN(C)C2)nc1C
InChIInChI=1S/C20H26F3N5O2/c1-4-29-12-30-17-10-14(20(21,22)23)7-8-16(17)18-13(2)24-19(27-26-18)25-15-6-5-9-28(3)11-15/h7-8,10,15H,4-6,9,11-12H2,1-3H3,(H,24,25,27)/t15-/m1/s1
InChIKeyFJKKCAICODEXHR-OAHLLOKOSA-N
MW425.46 g/mol
LogP3.74
Rot. Bonds7

About 6-[2-(ethoxymethoxy)-4-(trifluoromethyl)phenyl]-5-methyl-N-[(3R)-1-methylpiperidin-3-yl]-1,2,4-triazin-3-amine

6-[2-(ethoxymethoxy)-4-(trifluoromethyl)phenyl]-5-methyl-N-[(3R)-1-methylpiperidin-3-yl]-1,2,4-triazin-3-amine (PubChem CID 168973377) has the molecular formula C20H26F3N5O2 and a molecular weight of 425.46 g/mol. Its IUPAC name is 6-[2-(ethoxymethoxy)-4-(trifluoromethyl)phenyl]-5-methyl-N-[(3R)-1-methylpiperidin-3-yl]-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name6-[2-(ethoxymethoxy)-4-(trifluoromethyl)phenyl]-5-methyl-N-[(3R)-1-methylpiperidin-3-yl]-1,2,4-triazin-3-amine
PubChem CID168973377
Molecular FormulaC20H26F3N5O2
Molecular Weight425.46 g/mol
Exact Mass425.20
IUPAC Name6-[2-(ethoxymethoxy)-4-(trifluoromethyl)phenyl]-5-methyl-N-[(3R)-1-methylpiperidin-3-yl]-1,2,4-triazin-3-amine
SMILESCCOCOc1cc(C(F)(F)F)ccc1-c1nnc(N[C@@H]2CCCN(C)C2)nc1C
InChIInChI=1S/C20H26F3N5O2/c1-4-29-12-30-17-10-14(20(21,22)23)7-8-16(17)18-13(2)24-19(27-26-18)25-15-6-5-9-28(3)11-15/h7-8,10,15H,4-6,9,11-12H2,1-3H3,(H,24,25,27)/t15-/m1/s1
InChIKeyFJKKCAICODEXHR-OAHLLOKOSA-N
XLogP3.74
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(ethoxymethoxy)-4-(trifluoromethyl)phenyl]-5-methyl-N-[(3R)-1-methylpiperidin-3-yl]-1,2,4-triazin-3-amine?
The IUPAC name of 6-[2-(ethoxymethoxy)-4-(trifluoromethyl)phenyl]-5-methyl-N-[(3R)-1-methylpiperidin-3-yl]-1,2,4-triazin-3-amine (CID 168973377) is 6-[2-(ethoxymethoxy)-4-(trifluoromethyl)phenyl]-5-methyl-N-[(3R)-1-methylpiperidin-3-yl]-1,2,4-triazin-3-amine.
What is the SMILES notation for 6-[2-(ethoxymethoxy)-4-(trifluoromethyl)phenyl]-5-methyl-N-[(3R)-1-methylpiperidin-3-yl]-1,2,4-triazin-3-amine?
The canonical SMILES for 6-[2-(ethoxymethoxy)-4-(trifluoromethyl)phenyl]-5-methyl-N-[(3R)-1-methylpiperidin-3-yl]-1,2,4-triazin-3-amine is CCOCOc1cc(C(F)(F)F)ccc1-c1nnc(N[C@@H]2CCCN(C)C2)nc1C.
What is the InChIKey of 6-[2-(ethoxymethoxy)-4-(trifluoromethyl)phenyl]-5-methyl-N-[(3R)-1-methylpiperidin-3-yl]-1,2,4-triazin-3-amine?
The InChIKey is FJKKCAICODEXHR-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H26F3N5O2/c1-4-29-12-30-17-10-14(20(21,22)23)7-8-16(17)18-13(2)24-19(27-26-18)25-15-6-5-9-28(3)11-15/h7-8,10,15H,4-6,9,11-12H2,1-3H3,(H,24,25,27)/t15-/m1/s1.
What are the key properties of 6-[2-(ethoxymethoxy)-4-(trifluoromethyl)phenyl]-5-methyl-N-[(3R)-1-methylpiperidin-3-yl]-1,2,4-triazin-3-amine?
6-[2-(ethoxymethoxy)-4-(trifluoromethyl)phenyl]-5-methyl-N-[(3R)-1-methylpiperidin-3-yl]-1,2,4-triazin-3-amine has a molecular weight of 425.46 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(ethoxymethoxy)-4-(trifluoromethyl)phenyl]-5-methyl-N-[(3R)-1-methylpiperidin-3-yl]-1,2,4-triazin-3-amine is sourced from PubChem (CID 168973377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).