1-[1-(4-fluoro-3-methoxybenzoyl)piperidin-4-yl]triazole-4-carboxylic acid

C16H17FN4O4 — CID 154744260

IUPAC1-[1-(4-fluoro-3-methoxybenzoyl)piperidin-4-yl]triazole-4-carboxylic acid
SMILESCOc1cc(C(=O)N2CCC(n3cc(C(=O)O)nn3)CC2)ccc1F
InChIInChI=1S/C16H17FN4O4/c1-25-14-8-10(2-3-12(14)17)15(22)20-6-4-11(5-7-20)21-9-13(16(23)24)18-19-21/h2-3,8-9,11H,4-7H2,1H3,(H,23,24)
InChIKeyAJHRZHQGEYIQQJ-UHFFFAOYSA-N
MW348.33 g/mol
LogP1.60
Rot. Bonds4

About 1-[1-(4-fluoro-3-methoxybenzoyl)piperidin-4-yl]triazole-4-carboxylic acid

1-[1-(4-fluoro-3-methoxybenzoyl)piperidin-4-yl]triazole-4-carboxylic acid (PubChem CID 154744260) has the molecular formula C16H17FN4O4 and a molecular weight of 348.33 g/mol. Its IUPAC name is 1-[1-(4-fluoro-3-methoxybenzoyl)piperidin-4-yl]triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(4-fluoro-3-methoxybenzoyl)piperidin-4-yl]triazole-4-carboxylic acid
PubChem CID154744260
Molecular FormulaC16H17FN4O4
Molecular Weight348.33 g/mol
Exact Mass348.12
IUPAC Name1-[1-(4-fluoro-3-methoxybenzoyl)piperidin-4-yl]triazole-4-carboxylic acid
SMILESCOc1cc(C(=O)N2CCC(n3cc(C(=O)O)nn3)CC2)ccc1F
InChIInChI=1S/C16H17FN4O4/c1-25-14-8-10(2-3-12(14)17)15(22)20-6-4-11(5-7-20)21-9-13(16(23)24)18-19-21/h2-3,8-9,11H,4-7H2,1H3,(H,23,24)
InChIKeyAJHRZHQGEYIQQJ-UHFFFAOYSA-N
XLogP1.60
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4-fluoro-3-methoxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 81002014
[(3R)-3-aminopyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 113282283
[4-(ethylamino)piperidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 81283284
[4-(2-bromoethoxy)piperidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 82689439
[3-(aminomethyl)pyrrolidin-1-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 81284200
(3-ethyl-4-hydroxypiperidin-1-yl)-(4-fluoro-3-methoxyphenyl)methanone
CID 114510033
[(2R,3aR,7aR)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 133143377
[(2S,3aS,7aS)-2-methyl-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-(4-fluoro-3-methoxyphenyl)methanone
CID 97369376
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazole-4-carboxylic acid
CID 25219694
(3-fluoro-4-methoxyphenyl)-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone
CID 124892538
N-hydroxy-1-[1-(4-phenylbenzoyl)piperidin-4-yl]triazole-4-carboxamide
CID 171348403
[1-(3,4-dimethoxybenzoyl)piperidin-4-yl]-(4-fluoro-3-methylphenyl)methanone
CID 110394232

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluoro-3-methoxybenzoyl)piperidin-4-yl]triazole-4-carboxylic acid?
The IUPAC name of 1-[1-(4-fluoro-3-methoxybenzoyl)piperidin-4-yl]triazole-4-carboxylic acid (CID 154744260) is 1-[1-(4-fluoro-3-methoxybenzoyl)piperidin-4-yl]triazole-4-carboxylic acid.
What is the SMILES notation for 1-[1-(4-fluoro-3-methoxybenzoyl)piperidin-4-yl]triazole-4-carboxylic acid?
The canonical SMILES for 1-[1-(4-fluoro-3-methoxybenzoyl)piperidin-4-yl]triazole-4-carboxylic acid is COc1cc(C(=O)N2CCC(n3cc(C(=O)O)nn3)CC2)ccc1F.
What is the InChIKey of 1-[1-(4-fluoro-3-methoxybenzoyl)piperidin-4-yl]triazole-4-carboxylic acid?
The InChIKey is AJHRZHQGEYIQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN4O4/c1-25-14-8-10(2-3-12(14)17)15(22)20-6-4-11(5-7-20)21-9-13(16(23)24)18-19-21/h2-3,8-9,11H,4-7H2,1H3,(H,23,24).
What are the key properties of 1-[1-(4-fluoro-3-methoxybenzoyl)piperidin-4-yl]triazole-4-carboxylic acid?
1-[1-(4-fluoro-3-methoxybenzoyl)piperidin-4-yl]triazole-4-carboxylic acid has a molecular weight of 348.33 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluoro-3-methoxybenzoyl)piperidin-4-yl]triazole-4-carboxylic acid is sourced from PubChem (CID 154744260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).