6-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylic acid

C18H19F3N4O3 — CID 67777955

IUPAC6-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylic acid
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2cccc(C(=O)O)n2)CC1
InChIInChI=1S/C18H19F3N4O3/c1-11-9-15(18(19,20)21)23-25(11)10-16(26)24-7-5-12(6-8-24)13-3-2-4-14(22-13)17(27)28/h2-4,9,12H,5-8,10H2,1H3,(H,27,28)
InChIKeyWDLBUHAYMKSCAZ-UHFFFAOYSA-N
MW396.37 g/mol
LogP2.71
Rot. Bonds4

About 6-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylic acid

6-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylic acid (PubChem CID 67777955) has the molecular formula C18H19F3N4O3 and a molecular weight of 396.37 g/mol. Its IUPAC name is 6-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylic acid
PubChem CID67777955
Molecular FormulaC18H19F3N4O3
Molecular Weight396.37 g/mol
Exact Mass396.14
IUPAC Name6-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylic acid
SMILESCc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2cccc(C(=O)O)n2)CC1
InChIInChI=1S/C18H19F3N4O3/c1-11-9-15(18(19,20)21)23-25(11)10-16(26)24-7-5-12(6-8-24)13-3-2-4-14(22-13)17(27)28/h2-4,9,12H,5-8,10H2,1H3,(H,27,28)
InChIKeyWDLBUHAYMKSCAZ-UHFFFAOYSA-N
XLogP2.71
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylic acid?
The IUPAC name of 6-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylic acid (CID 67777955) is 6-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 6-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 6-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylic acid is Cc1cc(C(F)(F)F)nn1CC(=O)N1CCC(c2cccc(C(=O)O)n2)CC1.
What is the InChIKey of 6-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylic acid?
The InChIKey is WDLBUHAYMKSCAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O3/c1-11-9-15(18(19,20)21)23-25(11)10-16(26)24-7-5-12(6-8-24)13-3-2-4-14(22-13)17(27)28/h2-4,9,12H,5-8,10H2,1H3,(H,27,28).
What are the key properties of 6-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylic acid?
6-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylic acid has a molecular weight of 396.37 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetyl]piperidin-4-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 67777955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).