4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclohexane-1-carboxylic acid

C21H21F3N6O2 — CID 118324726

IUPAC4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclohexane-1-carboxylic acid
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cn(C3CCC(C(=O)O)CC3)nn2)c1
InChIInChI=1S/C21H21F3N6O2/c1-12-8-16(17-11-30(29-28-17)15-4-2-13(3-5-15)20(31)32)26-19(9-12)27-18-10-14(6-7-25-18)21(22,23)24/h6-11,13,15H,2-5H2,1H3,(H,31,32)(H,25,26,27)
InChIKeyZBMVKSLGDACAJY-UHFFFAOYSA-N
MW446.43 g/mol
LogP4.62
Rot. Bonds5

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

4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclohexane-1-carboxylic acid (PubChem CID 118324726) has the molecular formula C21H21F3N6O2 and a molecular weight of 446.43 g/mol. Its IUPAC name is 4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclohexane-1-carboxylic acid
PubChem CID118324726
Molecular FormulaC21H21F3N6O2
Molecular Weight446.43 g/mol
Exact Mass446.17
IUPAC Name4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclohexane-1-carboxylic acid
SMILESCc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cn(C3CCC(C(=O)O)CC3)nn2)c1
InChIInChI=1S/C21H21F3N6O2/c1-12-8-16(17-11-30(29-28-17)15-4-2-13(3-5-15)20(31)32)26-19(9-12)27-18-10-14(6-7-25-18)21(22,23)24/h6-11,13,15H,2-5H2,1H3,(H,31,32)(H,25,26,27)
InChIKeyZBMVKSLGDACAJY-UHFFFAOYSA-N
XLogP4.62
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclohexane-1-carboxylic acid (CID 118324726) is 4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclohexane-1-carboxylic acid is Cc1cc(Nc2cc(C(F)(F)F)ccn2)nc(-c2cn(C3CCC(C(=O)O)CC3)nn2)c1.
What is the InChIKey of 4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclohexane-1-carboxylic acid?
The InChIKey is ZBMVKSLGDACAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O2/c1-12-8-16(17-11-30(29-28-17)15-4-2-13(3-5-15)20(31)32)26-19(9-12)27-18-10-14(6-7-25-18)21(22,23)24/h6-11,13,15H,2-5H2,1H3,(H,31,32)(H,25,26,27).
What are the key properties of 4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclohexane-1-carboxylic acid?
4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclohexane-1-carboxylic acid has a molecular weight of 446.43 g/mol, XLogP of 4.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-methyl-6-[[4-(trifluoromethyl)-2-pyridinyl]amino]-2-pyridinyl]triazol-1-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118324726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).