methyl 2-methyl-4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]butanoate

C20H21F3N6O2 — CID 118324618

IUPACmethyl 2-methyl-4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]butanoate
SMILESCOC(=O)C(C)CCn1cc(-c2cc(C)cc(Nc3cc(C(F)(F)F)ccn3)n2)nn1
InChIInChI=1S/C20H21F3N6O2/c1-12-8-15(16-11-29(28-27-16)7-5-13(2)19(30)31-3)25-18(9-12)26-17-10-14(4-6-24-17)20(21,22)23/h4,6,8-11,13H,5,7H2,1-3H3,(H,24,25,26)
InChIKeyRKCOZIJMVMJZPD-UHFFFAOYSA-N
MW434.42 g/mol
LogP4.01
Rot. Bonds7

About methyl 2-methyl-4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]butanoate

methyl 2-methyl-4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]butanoate (PubChem CID 118324618) has the molecular formula C20H21F3N6O2 and a molecular weight of 434.42 g/mol. Its IUPAC name is methyl 2-methyl-4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 2-methyl-4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]butanoate
PubChem CID118324618
Molecular FormulaC20H21F3N6O2
Molecular Weight434.42 g/mol
Exact Mass434.17
IUPAC Namemethyl 2-methyl-4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]butanoate
SMILESCOC(=O)C(C)CCn1cc(-c2cc(C)cc(Nc3cc(C(F)(F)F)ccn3)n2)nn1
InChIInChI=1S/C20H21F3N6O2/c1-12-8-15(16-11-29(28-27-16)7-5-13(2)19(30)31-3)25-18(9-12)26-17-10-14(4-6-24-17)20(21,22)23/h4,6,8-11,13H,5,7H2,1-3H3,(H,24,25,26)
InChIKeyRKCOZIJMVMJZPD-UHFFFAOYSA-N
XLogP4.01
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.42
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-methyl-4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]butanoate with MolForge

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Launch Full Analysis

Related Compounds

2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]ethyl carbamate
CID 118324676
[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]methanesulfonamide
CID 118324684
1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]pentane-2,3-diol
CID 118324614
1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]-3-pyrazol-1-ylpropan-2-ol
CID 118324559
methyl 1-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclopropane-1-carboxylate
CID 118324588
4-methyl-6-[1-(3-phenylprop-2-enyl)triazol-4-yl]-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine
CID 131743510
2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]-2-phenylethanol
CID 118324575
1-[(2R)-2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]propanoyl]pyrrolidine-2-carboxamide
CID 118271525
2-(4-fluorophenyl)-2-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]ethanol
CID 118324530
4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]pyrrolidin-3-ol
CID 118324418
4-methyl-6-(2H-triazol-4-yl)-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine
CID 118271576
4-methyl-6-pyridin-3-yl-N-[4-(trifluoromethyl)-2-pyridinyl]pyridin-2-amine
CID 149220337

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]butanoate?
The IUPAC name of methyl 2-methyl-4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]butanoate (CID 118324618) is methyl 2-methyl-4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]butanoate.
What is the SMILES notation for methyl 2-methyl-4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]butanoate?
The canonical SMILES for methyl 2-methyl-4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]butanoate is COC(=O)C(C)CCn1cc(-c2cc(C)cc(Nc3cc(C(F)(F)F)ccn3)n2)nn1.
What is the InChIKey of methyl 2-methyl-4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]butanoate?
The InChIKey is RKCOZIJMVMJZPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N6O2/c1-12-8-15(16-11-29(28-27-16)7-5-13(2)19(30)31-3)25-18(9-12)26-17-10-14(4-6-24-17)20(21,22)23/h4,6,8-11,13H,5,7H2,1-3H3,(H,24,25,26).
What are the key properties of methyl 2-methyl-4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]butanoate?
methyl 2-methyl-4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]butanoate has a molecular weight of 434.42 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]butanoate is sourced from PubChem (CID 118324618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).