methyl 2,2-dimethyl-4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclohexane-1-carboxylate

C24H27F3N6O2 — CID 118271571

IUPACmethyl 2,2-dimethyl-4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(n2cc(-c3cc(C)cc(Nc4cc(C(F)(F)F)ccn4)n3)nn2)CC1(C)C
InChIInChI=1S/C24H27F3N6O2/c1-14-9-18(29-21(10-14)30-20-11-15(7-8-28-20)24(25,26)27)19-13-33(32-31-19)16-5-6-17(22(34)35-4)23(2,3)12-16/h7-11,13,16-17H,5-6,12H2,1-4H3,(H,28,29,30)
InChIKeySTANCGSMVRYWRC-UHFFFAOYSA-N
MW488.51 g/mol
LogP5.35
Rot. Bonds5

About methyl 2,2-dimethyl-4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclohexane-1-carboxylate

methyl 2,2-dimethyl-4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclohexane-1-carboxylate (PubChem CID 118271571) has the molecular formula C24H27F3N6O2 and a molecular weight of 488.51 g/mol. Its IUPAC name is methyl 2,2-dimethyl-4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclohexane-1-carboxylate
PubChem CID118271571
Molecular FormulaC24H27F3N6O2
Molecular Weight488.51 g/mol
Exact Mass488.21
IUPAC Namemethyl 2,2-dimethyl-4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCC(n2cc(-c3cc(C)cc(Nc4cc(C(F)(F)F)ccn4)n3)nn2)CC1(C)C
InChIInChI=1S/C24H27F3N6O2/c1-14-9-18(29-21(10-14)30-20-11-15(7-8-28-20)24(25,26)27)19-13-33(32-31-19)16-5-6-17(22(34)35-4)23(2,3)12-16/h7-11,13,16-17H,5-6,12H2,1-4H3,(H,28,29,30)
InChIKeySTANCGSMVRYWRC-UHFFFAOYSA-N
XLogP5.35
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.51
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 2,2-dimethyl-4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclohexane-1-carboxylate (CID 118271571) is methyl 2,2-dimethyl-4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 2,2-dimethyl-4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 2,2-dimethyl-4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclohexane-1-carboxylate is COC(=O)C1CCC(n2cc(-c3cc(C)cc(Nc4cc(C(F)(F)F)ccn4)n3)nn2)CC1(C)C.
What is the InChIKey of methyl 2,2-dimethyl-4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclohexane-1-carboxylate?
The InChIKey is STANCGSMVRYWRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O2/c1-14-9-18(29-21(10-14)30-20-11-15(7-8-28-20)24(25,26)27)19-13-33(32-31-19)16-5-6-17(22(34)35-4)23(2,3)12-16/h7-11,13,16-17H,5-6,12H2,1-4H3,(H,28,29,30).
What are the key properties of methyl 2,2-dimethyl-4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclohexane-1-carboxylate?
methyl 2,2-dimethyl-4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclohexane-1-carboxylate has a molecular weight of 488.51 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 118271571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).