5,5-difluoro-1-[[1-(2-methylphenyl)triazol-4-yl]methyl]piperidine-3-carboxylic acid

C16H18F2N4O2 — CID 166267951

IUPAC5,5-difluoro-1-[[1-(2-methylphenyl)triazol-4-yl]methyl]piperidine-3-carboxylic acid
SMILESCc1ccccc1-n1cc(CN2CC(C(=O)O)CC(F)(F)C2)nn1
InChIInChI=1S/C16H18F2N4O2/c1-11-4-2-3-5-14(11)22-9-13(19-20-22)8-21-7-12(15(23)24)6-16(17,18)10-21/h2-5,9,12H,6-8,10H2,1H3,(H,23,24)
InChIKeyWACHYZUZIGTJAJ-UHFFFAOYSA-N
MW336.34 g/mol
LogP2.12
Rot. Bonds4

About 5,5-difluoro-1-[[1-(2-methylphenyl)triazol-4-yl]methyl]piperidine-3-carboxylic acid

5,5-difluoro-1-[[1-(2-methylphenyl)triazol-4-yl]methyl]piperidine-3-carboxylic acid (PubChem CID 166267951) has the molecular formula C16H18F2N4O2 and a molecular weight of 336.34 g/mol. Its IUPAC name is 5,5-difluoro-1-[[1-(2-methylphenyl)triazol-4-yl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5,5-difluoro-1-[[1-(2-methylphenyl)triazol-4-yl]methyl]piperidine-3-carboxylic acid
PubChem CID166267951
Molecular FormulaC16H18F2N4O2
Molecular Weight336.34 g/mol
Exact Mass336.14
IUPAC Name5,5-difluoro-1-[[1-(2-methylphenyl)triazol-4-yl]methyl]piperidine-3-carboxylic acid
SMILESCc1ccccc1-n1cc(CN2CC(C(=O)O)CC(F)(F)C2)nn1
InChIInChI=1S/C16H18F2N4O2/c1-11-4-2-3-5-14(11)22-9-13(19-20-22)8-21-7-12(15(23)24)6-16(17,18)10-21/h2-5,9,12H,6-8,10H2,1H3,(H,23,24)
InChIKeyWACHYZUZIGTJAJ-UHFFFAOYSA-N
XLogP2.12
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.34
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-[4-[[2-(Trifluoromethyl)phenyl]carbamoylamino]phenyl]triazol-4-yl]propanoic acid
CID 122455346
2-[(3S,4R)-1-[(2,5-difluorophenyl)methyl]-4-(1-methyltriazol-4-yl)pyrrolidin-3-yl]acetic acid
CID 164641976
2-[6-[5-[(3,4-Difluorophenyl)methyl]triazol-1-yl]-3-(1-fluoroethylidene)-2-propylidene-5,6,7,8-tetrahydroindolizin-1-yl]acetic acid
CID 91566032
(s)-2-Amino-3-(1-(o-tolyl)-1h-1,2,3-triazol-4-yl)propanoic acid
CID 172432362
2-[3-[2-(Trifluoromethyl)phenyl]triazol-4-yl]acetic acid
CID 43671483
2-[3-(5-Fluoro-2-methylphenyl)triazol-4-yl]acetic acid
CID 43671507
2-[3-(4-Fluoro-2-methylphenyl)triazol-4-yl]acetic acid
CID 43671509
2-[3-(3-Fluoro-2-methylphenyl)triazol-4-yl]acetic acid
CID 61635909
1-{[1-(2-fluorophenyl)-1H-1,2,3-triazol-5-yl]methyl}piperidine-4-carboxylic acid
CID 71821264
3-[1-[3-(Trifluoromethyl)phenyl]triazol-4-yl]propanoic acid
CID 82369409
3-[1-[2-(Trifluoromethyl)phenyl]triazol-4-yl]propanoic acid
CID 82369453
1-[[1-(2-Fluorophenyl)triazol-4-yl]methyl]piperidine-4-carboxylic acid
CID 91895062

Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-1-[[1-(2-methylphenyl)triazol-4-yl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of 5,5-difluoro-1-[[1-(2-methylphenyl)triazol-4-yl]methyl]piperidine-3-carboxylic acid (CID 166267951) is 5,5-difluoro-1-[[1-(2-methylphenyl)triazol-4-yl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 5,5-difluoro-1-[[1-(2-methylphenyl)triazol-4-yl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for 5,5-difluoro-1-[[1-(2-methylphenyl)triazol-4-yl]methyl]piperidine-3-carboxylic acid is Cc1ccccc1-n1cc(CN2CC(C(=O)O)CC(F)(F)C2)nn1.
What is the InChIKey of 5,5-difluoro-1-[[1-(2-methylphenyl)triazol-4-yl]methyl]piperidine-3-carboxylic acid?
The InChIKey is WACHYZUZIGTJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F2N4O2/c1-11-4-2-3-5-14(11)22-9-13(19-20-22)8-21-7-12(15(23)24)6-16(17,18)10-21/h2-5,9,12H,6-8,10H2,1H3,(H,23,24).
What are the key properties of 5,5-difluoro-1-[[1-(2-methylphenyl)triazol-4-yl]methyl]piperidine-3-carboxylic acid?
5,5-difluoro-1-[[1-(2-methylphenyl)triazol-4-yl]methyl]piperidine-3-carboxylic acid has a molecular weight of 336.34 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-1-[[1-(2-methylphenyl)triazol-4-yl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 166267951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).