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

C21H27F4N5O2 — CID 166152968

IUPAC6-[2-(ethoxymethoxy)-6-fluoro-4-(trifluoromethyl)phenyl]-N-[(3R)-1-ethylpiperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine
SMILESCCOCOc1cc(C(F)(F)F)cc(F)c1-c1nnc(N[C@@H]2CCCN(CC)C2)nc1C
InChIInChI=1S/C21H27F4N5O2/c1-4-30-8-6-7-15(11-30)27-20-26-13(3)19(28-29-20)18-16(22)9-14(21(23,24)25)10-17(18)32-12-31-5-2/h9-10,15H,4-8,11-12H2,1-3H3,(H,26,27,29)/t15-/m1/s1
InChIKeyUFETUDUSVWKTAB-OAHLLOKOSA-N
MW457.47 g/mol
LogP4.27
Rot. Bonds8

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

6-[2-(ethoxymethoxy)-6-fluoro-4-(trifluoromethyl)phenyl]-N-[(3R)-1-ethylpiperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine (PubChem CID 166152968) has the molecular formula C21H27F4N5O2 and a molecular weight of 457.47 g/mol. Its IUPAC name is 6-[2-(ethoxymethoxy)-6-fluoro-4-(trifluoromethyl)phenyl]-N-[(3R)-1-ethylpiperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine.

Molecular Properties

Compound Name6-[2-(ethoxymethoxy)-6-fluoro-4-(trifluoromethyl)phenyl]-N-[(3R)-1-ethylpiperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine
PubChem CID166152968
Molecular FormulaC21H27F4N5O2
Molecular Weight457.47 g/mol
Exact Mass457.21
IUPAC Name6-[2-(ethoxymethoxy)-6-fluoro-4-(trifluoromethyl)phenyl]-N-[(3R)-1-ethylpiperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine
SMILESCCOCOc1cc(C(F)(F)F)cc(F)c1-c1nnc(N[C@@H]2CCCN(CC)C2)nc1C
InChIInChI=1S/C21H27F4N5O2/c1-4-30-8-6-7-15(11-30)27-20-26-13(3)19(28-29-20)18-16(22)9-14(21(23,24)25)10-17(18)32-12-31-5-2/h9-10,15H,4-8,11-12H2,1-3H3,(H,26,27,29)/t15-/m1/s1
InChIKeyUFETUDUSVWKTAB-OAHLLOKOSA-N
XLogP4.27
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.47
LogP ≤ 54.27
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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Related Compounds

2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
CID 166099131
3-fluoro-5-methyl-2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]phenol
CID 171342624
tert-butyl (3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
CID 166099085
(3R,4R)-4-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-3-ol
CID 166099093
tert-butyl (3R)-3-[[6-[2-acetyloxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidine-1-carboxylate
CID 166099100
6-[4-(difluoromethoxy)-2-(methoxymethoxy)phenyl]-5-methyl-N-[(3R)-1-methylpiperidin-3-yl]-1,2,4-triazin-3-amine
CID 166099108
3-[(3R)-3-[[6-[2-hydroxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]propanenitrile
CID 166099118
2-[5-methyl-3-[[(3R)-piperidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
CID 166099128
2-[5-methyl-3-[[(3R)-1-methylpiperidin-3-yl]amino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol;dihydrochloride
CID 166099130
ethyl 2-[(3R)-3-[[6-[2-acetyloxy-4-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazin-3-yl]amino]piperidin-1-yl]acetate
CID 166099134
6-[2-methoxy-4-(trifluoromethyl)phenyl]-5-methyl-N-[[(2S)-pyrrolidin-2-yl]methyl]-1,2,4-triazin-3-amine
CID 166099140
2-[5-methyl-3-[[(2R)-morpholin-2-yl]methylamino]-1,2,4-triazin-6-yl]-5-(trifluoromethyl)phenol
CID 166099144

Frequently Asked Questions

What is the IUPAC name of 6-[2-(ethoxymethoxy)-6-fluoro-4-(trifluoromethyl)phenyl]-N-[(3R)-1-ethylpiperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine?
The IUPAC name of 6-[2-(ethoxymethoxy)-6-fluoro-4-(trifluoromethyl)phenyl]-N-[(3R)-1-ethylpiperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine (CID 166152968) is 6-[2-(ethoxymethoxy)-6-fluoro-4-(trifluoromethyl)phenyl]-N-[(3R)-1-ethylpiperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine.
What is the SMILES notation for 6-[2-(ethoxymethoxy)-6-fluoro-4-(trifluoromethyl)phenyl]-N-[(3R)-1-ethylpiperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine?
The canonical SMILES for 6-[2-(ethoxymethoxy)-6-fluoro-4-(trifluoromethyl)phenyl]-N-[(3R)-1-ethylpiperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine is CCOCOc1cc(C(F)(F)F)cc(F)c1-c1nnc(N[C@@H]2CCCN(CC)C2)nc1C.
What is the InChIKey of 6-[2-(ethoxymethoxy)-6-fluoro-4-(trifluoromethyl)phenyl]-N-[(3R)-1-ethylpiperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine?
The InChIKey is UFETUDUSVWKTAB-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H27F4N5O2/c1-4-30-8-6-7-15(11-30)27-20-26-13(3)19(28-29-20)18-16(22)9-14(21(23,24)25)10-17(18)32-12-31-5-2/h9-10,15H,4-8,11-12H2,1-3H3,(H,26,27,29)/t15-/m1/s1.
What are the key properties of 6-[2-(ethoxymethoxy)-6-fluoro-4-(trifluoromethyl)phenyl]-N-[(3R)-1-ethylpiperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine?
6-[2-(ethoxymethoxy)-6-fluoro-4-(trifluoromethyl)phenyl]-N-[(3R)-1-ethylpiperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine has a molecular weight of 457.47 g/mol, XLogP of 4.27, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(ethoxymethoxy)-6-fluoro-4-(trifluoromethyl)phenyl]-N-[(3R)-1-ethylpiperidin-3-yl]-5-methyl-1,2,4-triazin-3-amine is sourced from PubChem (CID 166152968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).