1-[[1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]methyl]triazole-4-carboxylic acid

C16H19F3N6O2 — CID 56711836

IUPAC1-[[1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
SMILESCc1nc(C(F)(F)F)nc(N2CCCC(Cn3cc(C(=O)O)nn3)C2)c1C
InChIInChI=1S/C16H19F3N6O2/c1-9-10(2)20-15(16(17,18)19)21-13(9)24-5-3-4-11(6-24)7-25-8-12(14(26)27)22-23-25/h8,11H,3-7H2,1-2H3,(H,26,27)
InChIKeyBZMXTBNKKHDPGE-UHFFFAOYSA-N
MW384.36 g/mol
LogP2.32
Rot. Bonds4

About 1-[[1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]methyl]triazole-4-carboxylic acid

1-[[1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]methyl]triazole-4-carboxylic acid (PubChem CID 56711836) has the molecular formula C16H19F3N6O2 and a molecular weight of 384.36 g/mol. Its IUPAC name is 1-[[1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]methyl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
PubChem CID56711836
Molecular FormulaC16H19F3N6O2
Molecular Weight384.36 g/mol
Exact Mass384.15
IUPAC Name1-[[1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]methyl]triazole-4-carboxylic acid
SMILESCc1nc(C(F)(F)F)nc(N2CCCC(Cn3cc(C(=O)O)nn3)C2)c1C
InChIInChI=1S/C16H19F3N6O2/c1-9-10(2)20-15(16(17,18)19)21-13(9)24-5-3-4-11(6-24)7-25-8-12(14(26)27)22-23-25/h8,11H,3-7H2,1-2H3,(H,26,27)
InChIKeyBZMXTBNKKHDPGE-UHFFFAOYSA-N
XLogP2.32
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.36
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[[2-(6,6-Difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylic acid
CID 135362178
Ethyl 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylate
CID 135362692
1-[[2-(6,6-Difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylate
CID 140932700
1-[[2-(6,6-Difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]imidazole-4-carboxylic acid
CID 146392268
1-[[2-(6,6-Difluoro-3-azabicyclo[3.1.1]heptan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylic acid
CID 154948693
1-[[2-[(5R)-6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl]-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylic acid
CID 156451105
1-[[2-(3-Azabicyclo[3.1.0]hexan-3-yl)-4-(difluoromethyl)pyrimidin-5-yl]methyl]imidazole-4-carboxylic acid
CID 156825836
Lithium 1-[[2-(6,6-difluoro-3-azabicyclo[3.1.0]hexan-3-yl)-4-methylpyrimidin-5-yl]methyl]triazole-4-carboxylate
CID 167439291
2-(5-Fluoro-2-piperidin-1-ylpyrimidin-4-yl)-1-methylimidazole-4-carboxylic acid
CID 169932104
1-[1-(5-Fluoro-6-methylpyrimidin-4-yl)azetidin-3-yl]triazole-4-carboxylic acid
CID 108150872
1-[2-[(5-Fluoro-6-methylpyrimidin-4-yl)amino]ethyl]triazole-4-carboxylic acid
CID 114045525
5-[3-[3-(Trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]pyrazine-2-carboxylic acid
CID 122050971

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]methyl]triazole-4-carboxylic acid?
The IUPAC name of 1-[[1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]methyl]triazole-4-carboxylic acid (CID 56711836) is 1-[[1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]methyl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[[1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]methyl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[[1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]methyl]triazole-4-carboxylic acid is Cc1nc(C(F)(F)F)nc(N2CCCC(Cn3cc(C(=O)O)nn3)C2)c1C.
What is the InChIKey of 1-[[1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]methyl]triazole-4-carboxylic acid?
The InChIKey is BZMXTBNKKHDPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N6O2/c1-9-10(2)20-15(16(17,18)19)21-13(9)24-5-3-4-11(6-24)7-25-8-12(14(26)27)22-23-25/h8,11H,3-7H2,1-2H3,(H,26,27).
What are the key properties of 1-[[1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]methyl]triazole-4-carboxylic acid?
1-[[1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]methyl]triazole-4-carboxylic acid has a molecular weight of 384.36 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-yl]methyl]triazole-4-carboxylic acid is sourced from PubChem (CID 56711836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).