methyl 4-fluoro-1-(5-phenyl-2H-triazole-4-carbonyl)piperidine-4-carboxylate

C16H17FN4O3 — CID 166293384

IUPACmethyl 4-fluoro-1-(5-phenyl-2H-triazole-4-carbonyl)piperidine-4-carboxylate
SMILESCOC(=O)C1(F)CCN(C(=O)c2n[nH]nc2-c2ccccc2)CC1
InChIInChI=1S/C16H17FN4O3/c1-24-15(23)16(17)7-9-21(10-8-16)14(22)13-12(18-20-19-13)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,18,19,20)
InChIKeyFZCACGAZXIDREY-UHFFFAOYSA-N
MW332.33 g/mol
LogP1.59
Rot. Bonds3

About methyl 4-fluoro-1-(5-phenyl-2H-triazole-4-carbonyl)piperidine-4-carboxylate

methyl 4-fluoro-1-(5-phenyl-2H-triazole-4-carbonyl)piperidine-4-carboxylate (PubChem CID 166293384) has the molecular formula C16H17FN4O3 and a molecular weight of 332.33 g/mol. Its IUPAC name is methyl 4-fluoro-1-(5-phenyl-2H-triazole-4-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-fluoro-1-(5-phenyl-2H-triazole-4-carbonyl)piperidine-4-carboxylate
PubChem CID166293384
Molecular FormulaC16H17FN4O3
Molecular Weight332.33 g/mol
Exact Mass332.13
IUPAC Namemethyl 4-fluoro-1-(5-phenyl-2H-triazole-4-carbonyl)piperidine-4-carboxylate
SMILESCOC(=O)C1(F)CCN(C(=O)c2n[nH]nc2-c2ccccc2)CC1
InChIInChI=1S/C16H17FN4O3/c1-24-15(23)16(17)7-9-21(10-8-16)14(22)13-12(18-20-19-13)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,18,19,20)
InChIKeyFZCACGAZXIDREY-UHFFFAOYSA-N
XLogP1.59
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1,1-dimethyl-3-[1-(5-phenyl-2H-triazole-4-carbonyl)piperidin-4-yl]urea
CID 166254505
(4-benzhydrylpiperazin-1-yl)-[5-(4-fluorophenyl)-2H-triazol-4-yl]methanone
CID 131701861
[4-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]-(5-phenyl-2H-triazol-4-yl)methanone
CID 138993124
[5-(3-chlorophenyl)-2H-triazol-4-yl]-pyrrolidin-1-ylmethanone
CID 175649696
5-(5-phenyl-2H-triazole-4-carbonyl)-3,4-dihydro-1H-1,5-benzodiazepin-2-one
CID 166245500
[(3R,4R)-3-imidazol-1-yl-4-methylpiperidin-1-yl]-(5-phenyl-2H-triazol-4-yl)methanone
CID 124627109
[(3S,4S)-3-imidazol-1-yl-4-methylpiperidin-1-yl]-(5-phenyl-2H-triazol-4-yl)methanone
CID 124627112
methyl 2-[ethyl-(5-phenyl-2H-triazole-4-carbonyl)amino]acetate
CID 166230172
methyl 3-fluoro-1-[(1S)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 169407977
methyl (3R)-3-fluoro-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 97184677
3-fluoro-1-(5-methyl-2-phenyl-1,3-oxazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 119258640
3-fluoro-1-(2-methyl-4-phenyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 120688243

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-1-(5-phenyl-2H-triazole-4-carbonyl)piperidine-4-carboxylate?
The IUPAC name of methyl 4-fluoro-1-(5-phenyl-2H-triazole-4-carbonyl)piperidine-4-carboxylate (CID 166293384) is methyl 4-fluoro-1-(5-phenyl-2H-triazole-4-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 4-fluoro-1-(5-phenyl-2H-triazole-4-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 4-fluoro-1-(5-phenyl-2H-triazole-4-carbonyl)piperidine-4-carboxylate is COC(=O)C1(F)CCN(C(=O)c2n[nH]nc2-c2ccccc2)CC1.
What is the InChIKey of methyl 4-fluoro-1-(5-phenyl-2H-triazole-4-carbonyl)piperidine-4-carboxylate?
The InChIKey is FZCACGAZXIDREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O3/c1-24-15(23)16(17)7-9-21(10-8-16)14(22)13-12(18-20-19-13)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H,18,19,20).
What are the key properties of methyl 4-fluoro-1-(5-phenyl-2H-triazole-4-carbonyl)piperidine-4-carboxylate?
methyl 4-fluoro-1-(5-phenyl-2H-triazole-4-carbonyl)piperidine-4-carboxylate has a molecular weight of 332.33 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-1-(5-phenyl-2H-triazole-4-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 166293384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).