2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]ethanone

C19H23FN4O3 — CID 45201243

IUPAC2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]ethanone
SMILESCOc1ccc(C(=O)C2CCCN(C(=O)Cn3nc(C)nc3C)C2)cc1F
InChIInChI=1S/C19H23FN4O3/c1-12-21-13(2)24(22-12)11-18(25)23-8-4-5-15(10-23)19(26)14-6-7-17(27-3)16(20)9-14/h6-7,9,15H,4-5,8,10-11H2,1-3H3
InChIKeyNAUJSWFEZUDKKF-UHFFFAOYSA-N
MW374.42 g/mol
LogP2.16
Rot. Bonds5

About 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]ethanone

2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]ethanone (PubChem CID 45201243) has the molecular formula C19H23FN4O3 and a molecular weight of 374.42 g/mol. Its IUPAC name is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]ethanone
PubChem CID45201243
Molecular FormulaC19H23FN4O3
Molecular Weight374.42 g/mol
Exact Mass374.18
IUPAC Name2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]ethanone
SMILESCOc1ccc(C(=O)C2CCCN(C(=O)Cn3nc(C)nc3C)C2)cc1F
InChIInChI=1S/C19H23FN4O3/c1-12-21-13(2)24(22-12)11-18(25)23-8-4-5-15(10-23)19(26)14-6-7-17(27-3)16(20)9-14/h6-7,9,15H,4-5,8,10-11H2,1-3H3
InChIKeyNAUJSWFEZUDKKF-UHFFFAOYSA-N
XLogP2.16
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]ethanone (CID 45201243) is 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]ethanone is COc1ccc(C(=O)C2CCCN(C(=O)Cn3nc(C)nc3C)C2)cc1F.
What is the InChIKey of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]ethanone?
The InChIKey is NAUJSWFEZUDKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O3/c1-12-21-13(2)24(22-12)11-18(25)23-8-4-5-15(10-23)19(26)14-6-7-17(27-3)16(20)9-14/h6-7,9,15H,4-5,8,10-11H2,1-3H3.
What are the key properties of 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]ethanone?
2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]ethanone has a molecular weight of 374.42 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 45201243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).