4-[4-[[2-fluoro-4-(tetrazol-1-yl)phenoxy]methyl]triazol-2-yl]-2-methylpiperidine-1-carboxylic acid

C17H19FN8O3 — CID 68744236

IUPAC4-[4-[[2-fluoro-4-(tetrazol-1-yl)phenoxy]methyl]triazol-2-yl]-2-methylpiperidine-1-carboxylic acid
SMILESCC1CC(n2ncc(COc3ccc(-n4cnnn4)cc3F)n2)CCN1C(=O)O
InChIInChI=1S/C17H19FN8O3/c1-11-6-14(4-5-24(11)17(27)28)26-20-8-12(21-26)9-29-16-3-2-13(7-15(16)18)25-10-19-22-23-25/h2-3,7-8,10-11,14H,4-6,9H2,1H3,(H,27,28)
InChIKeyKNQHPWWQHLCXIA-UHFFFAOYSA-N
MW402.39 g/mol
LogP1.68
Rot. Bonds5

About 4-[4-[[2-fluoro-4-(tetrazol-1-yl)phenoxy]methyl]triazol-2-yl]-2-methylpiperidine-1-carboxylic acid

4-[4-[[2-fluoro-4-(tetrazol-1-yl)phenoxy]methyl]triazol-2-yl]-2-methylpiperidine-1-carboxylic acid (PubChem CID 68744236) has the molecular formula C17H19FN8O3 and a molecular weight of 402.39 g/mol. Its IUPAC name is 4-[4-[[2-fluoro-4-(tetrazol-1-yl)phenoxy]methyl]triazol-2-yl]-2-methylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[2-fluoro-4-(tetrazol-1-yl)phenoxy]methyl]triazol-2-yl]-2-methylpiperidine-1-carboxylic acid
PubChem CID68744236
Molecular FormulaC17H19FN8O3
Molecular Weight402.39 g/mol
Exact Mass402.16
IUPAC Name4-[4-[[2-fluoro-4-(tetrazol-1-yl)phenoxy]methyl]triazol-2-yl]-2-methylpiperidine-1-carboxylic acid
SMILESCC1CC(n2ncc(COc3ccc(-n4cnnn4)cc3F)n2)CCN1C(=O)O
InChIInChI=1S/C17H19FN8O3/c1-11-6-14(4-5-24(11)17(27)28)26-20-8-12(21-26)9-29-16-3-2-13(7-15(16)18)25-10-19-22-23-25/h2-3,7-8,10-11,14H,4-6,9H2,1H3,(H,27,28)
InChIKeyKNQHPWWQHLCXIA-UHFFFAOYSA-N
XLogP1.68
TPSA124.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[4-[[2-fluoro-4-(tetrazol-1-yl)phenoxy]methyl]triazol-2-yl]-2-methylpiperidine-1-carboxylic acid with MolForge

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Related Compounds

4-[4-[[2-fluoro-4-(tetrazol-1-yl)phenoxy]methyl]triazol-2-yl]piperidine;hydrochloride
CID 68990216
4-[4-[[2-methyl-4-(tetrazol-1-yl)phenoxy]methyl]triazol-2-yl]piperidine
CID 70142449
4-[4-[(2-fluoro-4-methylsulfonylphenoxy)methyl]triazol-2-yl]piperidine;hydrochloride
CID 68727407
tert-butyl 4-[4-[[6-(tetrazol-1-yl)-3-pyridinyl]oxymethyl]triazol-2-yl]-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carboxylate
CID 25174921
tert-butyl 4-[6-[[2-chloro-4-(tetrazol-1-yl)phenoxy]methyl]-3-pyridinyl]piperidine-1-carboxylate
CID 44820321
methyl 2-[2-methoxy-4-(tetrazol-1-yl)phenoxy]acetate
CID 16766125
2-tert-butyl-4-[5-[2-fluoro-4-(tetrazol-1-yl)phenyl]-1,3-benzoxazol-2-yl]piperidine-1-carboxylic acid
CID 122444385
2-[[2-fluoro-5-(tetrazol-1-yl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 60934319
5-[4-[(1R,2R)-2-[2-[2-fluoro-4-(tetrazol-1-yl)phenoxy]ethyl]cyclopropyl]piperidin-1-yl]-3-propan-2-yl-1,2,4-oxadiazole
CID 118272595
N-[2-fluoro-5-(tetrazol-1-yl)phenyl]-2-[(1R,3S)-3-methylcyclohexyl]oxyacetamide
CID 95624764
1-(4-methylpiperidin-1-yl)-2-[3-(tetrazol-1-yl)phenoxy]ethanone
CID 7769219
N-(3-methylcyclopentyl)-4-(tetrazol-1-yl)benzamide
CID 114550130

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[2-fluoro-4-(tetrazol-1-yl)phenoxy]methyl]triazol-2-yl]-2-methylpiperidine-1-carboxylic acid?
The IUPAC name of 4-[4-[[2-fluoro-4-(tetrazol-1-yl)phenoxy]methyl]triazol-2-yl]-2-methylpiperidine-1-carboxylic acid (CID 68744236) is 4-[4-[[2-fluoro-4-(tetrazol-1-yl)phenoxy]methyl]triazol-2-yl]-2-methylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[[2-fluoro-4-(tetrazol-1-yl)phenoxy]methyl]triazol-2-yl]-2-methylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-[[2-fluoro-4-(tetrazol-1-yl)phenoxy]methyl]triazol-2-yl]-2-methylpiperidine-1-carboxylic acid is CC1CC(n2ncc(COc3ccc(-n4cnnn4)cc3F)n2)CCN1C(=O)O.
What is the InChIKey of 4-[4-[[2-fluoro-4-(tetrazol-1-yl)phenoxy]methyl]triazol-2-yl]-2-methylpiperidine-1-carboxylic acid?
The InChIKey is KNQHPWWQHLCXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN8O3/c1-11-6-14(4-5-24(11)17(27)28)26-20-8-12(21-26)9-29-16-3-2-13(7-15(16)18)25-10-19-22-23-25/h2-3,7-8,10-11,14H,4-6,9H2,1H3,(H,27,28).
What are the key properties of 4-[4-[[2-fluoro-4-(tetrazol-1-yl)phenoxy]methyl]triazol-2-yl]-2-methylpiperidine-1-carboxylic acid?
4-[4-[[2-fluoro-4-(tetrazol-1-yl)phenoxy]methyl]triazol-2-yl]-2-methylpiperidine-1-carboxylic acid has a molecular weight of 402.39 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[2-fluoro-4-(tetrazol-1-yl)phenoxy]methyl]triazol-2-yl]-2-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 68744236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).