3-[[4-[[4-[1-(2-methylphenyl)ethylcarbamoyl]piperidin-1-yl]methyl]triazol-1-yl]methyl]furan-2-carboxylic acid

C24H29N5O4 — CID 166325840

IUPAC3-[[4-[[4-[1-(2-methylphenyl)ethylcarbamoyl]piperidin-1-yl]methyl]triazol-1-yl]methyl]furan-2-carboxylic acid
SMILESCc1ccccc1C(C)NC(=O)C1CCN(Cc2cn(Cc3ccoc3C(=O)O)nn2)CC1
InChIInChI=1S/C24H29N5O4/c1-16-5-3-4-6-21(16)17(2)25-23(30)18-7-10-28(11-8-18)14-20-15-29(27-26-20)13-19-9-12-33-22(19)24(31)32/h3-6,9,12,15,17-18H,7-8,10-11,13-14H2,1-2H3,(H,25,30)(H,31,32)
InChIKeyYOXLHMPARHUHBS-UHFFFAOYSA-N
MW451.53 g/mol
LogP3.02
Rot. Bonds8

About 3-[[4-[[4-[1-(2-methylphenyl)ethylcarbamoyl]piperidin-1-yl]methyl]triazol-1-yl]methyl]furan-2-carboxylic acid

3-[[4-[[4-[1-(2-methylphenyl)ethylcarbamoyl]piperidin-1-yl]methyl]triazol-1-yl]methyl]furan-2-carboxylic acid (PubChem CID 166325840) has the molecular formula C24H29N5O4 and a molecular weight of 451.53 g/mol. Its IUPAC name is 3-[[4-[[4-[1-(2-methylphenyl)ethylcarbamoyl]piperidin-1-yl]methyl]triazol-1-yl]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[[4-[[4-[1-(2-methylphenyl)ethylcarbamoyl]piperidin-1-yl]methyl]triazol-1-yl]methyl]furan-2-carboxylic acid
PubChem CID166325840
Molecular FormulaC24H29N5O4
Molecular Weight451.53 g/mol
Exact Mass451.22
IUPAC Name3-[[4-[[4-[1-(2-methylphenyl)ethylcarbamoyl]piperidin-1-yl]methyl]triazol-1-yl]methyl]furan-2-carboxylic acid
SMILESCc1ccccc1C(C)NC(=O)C1CCN(Cc2cn(Cc3ccoc3C(=O)O)nn2)CC1
InChIInChI=1S/C24H29N5O4/c1-16-5-3-4-6-21(16)17(2)25-23(30)18-7-10-28(11-8-18)14-20-15-29(27-26-20)13-19-9-12-33-22(19)24(31)32/h3-6,9,12,15,17-18H,7-8,10-11,13-14H2,1-2H3,(H,25,30)(H,31,32)
InChIKeyYOXLHMPARHUHBS-UHFFFAOYSA-N
XLogP3.02
TPSA113.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-[1-(2-methylphenyl)ethylcarbamoyl]piperidin-1-yl]methyl]triazol-1-yl]methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[[4-[[4-[1-(2-methylphenyl)ethylcarbamoyl]piperidin-1-yl]methyl]triazol-1-yl]methyl]furan-2-carboxylic acid (CID 166325840) is 3-[[4-[[4-[1-(2-methylphenyl)ethylcarbamoyl]piperidin-1-yl]methyl]triazol-1-yl]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[[4-[[4-[1-(2-methylphenyl)ethylcarbamoyl]piperidin-1-yl]methyl]triazol-1-yl]methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[[4-[[4-[1-(2-methylphenyl)ethylcarbamoyl]piperidin-1-yl]methyl]triazol-1-yl]methyl]furan-2-carboxylic acid is Cc1ccccc1C(C)NC(=O)C1CCN(Cc2cn(Cc3ccoc3C(=O)O)nn2)CC1.
What is the InChIKey of 3-[[4-[[4-[1-(2-methylphenyl)ethylcarbamoyl]piperidin-1-yl]methyl]triazol-1-yl]methyl]furan-2-carboxylic acid?
The InChIKey is YOXLHMPARHUHBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5O4/c1-16-5-3-4-6-21(16)17(2)25-23(30)18-7-10-28(11-8-18)14-20-15-29(27-26-20)13-19-9-12-33-22(19)24(31)32/h3-6,9,12,15,17-18H,7-8,10-11,13-14H2,1-2H3,(H,25,30)(H,31,32).
What are the key properties of 3-[[4-[[4-[1-(2-methylphenyl)ethylcarbamoyl]piperidin-1-yl]methyl]triazol-1-yl]methyl]furan-2-carboxylic acid?
3-[[4-[[4-[1-(2-methylphenyl)ethylcarbamoyl]piperidin-1-yl]methyl]triazol-1-yl]methyl]furan-2-carboxylic acid has a molecular weight of 451.53 g/mol, XLogP of 3.02, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-[1-(2-methylphenyl)ethylcarbamoyl]piperidin-1-yl]methyl]triazol-1-yl]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 166325840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).