5-[1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylamino]-1-oxopropan-2-yl]pyridine-2-carboxylic acid

C22H25F3N4O3 — CID 71238348

IUPAC5-[1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylamino]-1-oxopropan-2-yl]pyridine-2-carboxylic acid
SMILESCC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(C(=O)O)nc2)CC1
InChIInChI=1S/C22H25F3N4O3/c1-13-7-9-29(10-8-13)19-16(4-6-18(28-19)22(23,24)25)12-27-20(30)14(2)15-3-5-17(21(31)32)26-11-15/h3-6,11,13-14H,7-10,12H2,1-2H3,(H,27,30)(H,31,32)
InChIKeyHTTZRGJXSVMOJX-UHFFFAOYSA-N
MW450.46 g/mol
LogP3.85
Rot. Bonds6

About 5-[1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylamino]-1-oxopropan-2-yl]pyridine-2-carboxylic acid

5-[1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylamino]-1-oxopropan-2-yl]pyridine-2-carboxylic acid (PubChem CID 71238348) has the molecular formula C22H25F3N4O3 and a molecular weight of 450.46 g/mol. Its IUPAC name is 5-[1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylamino]-1-oxopropan-2-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylamino]-1-oxopropan-2-yl]pyridine-2-carboxylic acid
PubChem CID71238348
Molecular FormulaC22H25F3N4O3
Molecular Weight450.46 g/mol
Exact Mass450.19
IUPAC Name5-[1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylamino]-1-oxopropan-2-yl]pyridine-2-carboxylic acid
SMILESCC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(C(=O)O)nc2)CC1
InChIInChI=1S/C22H25F3N4O3/c1-13-7-9-29(10-8-13)19-16(4-6-18(28-19)22(23,24)25)12-27-20(30)14(2)15-3-5-17(21(31)32)26-11-15/h3-6,11,13-14H,7-10,12H2,1-2H3,(H,27,30)(H,31,32)
InChIKeyHTTZRGJXSVMOJX-UHFFFAOYSA-N
XLogP3.85
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylamino]-1-oxopropan-2-yl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylamino]-1-oxopropan-2-yl]pyridine-2-carboxylic acid (CID 71238348) is 5-[1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylamino]-1-oxopropan-2-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylamino]-1-oxopropan-2-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylamino]-1-oxopropan-2-yl]pyridine-2-carboxylic acid is CC1CCN(c2nc(C(F)(F)F)ccc2CNC(=O)C(C)c2ccc(C(=O)O)nc2)CC1.
What is the InChIKey of 5-[1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylamino]-1-oxopropan-2-yl]pyridine-2-carboxylic acid?
The InChIKey is HTTZRGJXSVMOJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N4O3/c1-13-7-9-29(10-8-13)19-16(4-6-18(28-19)22(23,24)25)12-27-20(30)14(2)15-3-5-17(21(31)32)26-11-15/h3-6,11,13-14H,7-10,12H2,1-2H3,(H,27,30)(H,31,32).
What are the key properties of 5-[1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylamino]-1-oxopropan-2-yl]pyridine-2-carboxylic acid?
5-[1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylamino]-1-oxopropan-2-yl]pyridine-2-carboxylic acid has a molecular weight of 450.46 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[[2-(4-methylpiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]methylamino]-1-oxopropan-2-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 71238348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).