(3R,6R)-1-[4-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidine-3-carboxylic acid

C16H17FN4O3 — CID 86729685

IUPAC(3R,6R)-1-[4-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1CC[C@@H](C(=O)O)CN1C(=O)c1ccc(F)cc1-n1nccn1
InChIInChI=1S/C16H17FN4O3/c1-10-2-3-11(16(23)24)9-20(10)15(22)13-5-4-12(17)8-14(13)21-18-6-7-19-21/h4-8,10-11H,2-3,9H2,1H3,(H,23,24)/t10-,11-/m1/s1
InChIKeyOYNRQTGRTKQBOX-GHMZBOCLSA-N
MW332.34 g/mol
LogP1.73
Rot. Bonds3

About (3R,6R)-1-[4-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidine-3-carboxylic acid

(3R,6R)-1-[4-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidine-3-carboxylic acid (PubChem CID 86729685) has the molecular formula C16H17FN4O3 and a molecular weight of 332.34 g/mol. Its IUPAC name is (3R,6R)-1-[4-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,6R)-1-[4-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidine-3-carboxylic acid
PubChem CID86729685
Molecular FormulaC16H17FN4O3
Molecular Weight332.34 g/mol
Exact Mass332.13
IUPAC Name(3R,6R)-1-[4-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1CC[C@@H](C(=O)O)CN1C(=O)c1ccc(F)cc1-n1nccn1
InChIInChI=1S/C16H17FN4O3/c1-10-2-3-11(16(23)24)9-20(10)15(22)13-5-4-12(17)8-14(13)21-18-6-7-19-21/h4-8,10-11H,2-3,9H2,1H3,(H,23,24)/t10-,11-/m1/s1
InChIKeyOYNRQTGRTKQBOX-GHMZBOCLSA-N
XLogP1.73
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-fluoro-2-iodobenzoyl)-6-methylpiperidine-3-carboxylic acid
CID 122113714
[4-fluoro-2-(triazol-2-yl)phenyl]-[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)triazol-2-yl]-2-methylpiperidin-1-yl]methanone
CID 121314126
[(2R,5R)-5-(6-chloro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[4-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 78322594
1-[2-(4-fluorophenyl)triazole-4-carbonyl]-6-methylpiperidine-3-carboxylic acid
CID 122113522
[5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 25125173
1-[4-fluoro-2-(triazol-2-yl)phenyl]ethanone
CID 90400618
1-[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]-6-methylpiperidine-3-carboxylic acid
CID 122114260
[(2R,5R)-5-(5-fluoro-1,3-benzoxazol-2-yl)-2-methylpiperidin-1-yl]-[5-fluoro-2-(triazol-2-yl)phenyl]methanone
CID 78321968
(2-methylpiperidin-1-yl)-[4-methyl-2-(triazol-2-yl)phenyl]methanone
CID 134503257
1-(5-fluoropyridine-3-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122083524
[(2R,5R)-5-[(5-fluoro-2-pyridinyl)oxymethyl]-2-methylpiperidin-1-yl]-[2-(triazol-2-yl)phenyl]methanone
CID 25124830
N-(2-hydroxy-1,2-diphenylethyl)-6-methyl-1-[2-(triazol-2-yl)benzoyl]piperidine-3-carboxamide
CID 123862047

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-1-[4-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of (3R,6R)-1-[4-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidine-3-carboxylic acid (CID 86729685) is (3R,6R)-1-[4-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3R,6R)-1-[4-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (3R,6R)-1-[4-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidine-3-carboxylic acid is C[C@@H]1CC[C@@H](C(=O)O)CN1C(=O)c1ccc(F)cc1-n1nccn1.
What is the InChIKey of (3R,6R)-1-[4-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidine-3-carboxylic acid?
The InChIKey is OYNRQTGRTKQBOX-GHMZBOCLSA-N. The full InChI is InChI=1S/C16H17FN4O3/c1-10-2-3-11(16(23)24)9-20(10)15(22)13-5-4-12(17)8-14(13)21-18-6-7-19-21/h4-8,10-11H,2-3,9H2,1H3,(H,23,24)/t10-,11-/m1/s1.
What are the key properties of (3R,6R)-1-[4-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidine-3-carboxylic acid?
(3R,6R)-1-[4-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidine-3-carboxylic acid has a molecular weight of 332.34 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-1-[4-fluoro-2-(triazol-2-yl)benzoyl]-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 86729685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).