[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(6-fluoro-2,3-dimethoxyphenyl)methanone

C18H23FN4O3 — CID 126778092

IUPAC[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(6-fluoro-2,3-dimethoxyphenyl)methanone
SMILESCCc1nc(C2CCN(C(=O)c3c(F)ccc(OC)c3OC)CC2)n[nH]1
InChIInChI=1S/C18H23FN4O3/c1-4-14-20-17(22-21-14)11-7-9-23(10-8-11)18(24)15-12(19)5-6-13(25-2)16(15)26-3/h5-6,11H,4,7-10H2,1-3H3,(H,20,21,22)
InChIKeyAKALUHNDCYWMRE-UHFFFAOYSA-N
MW362.41 g/mol
LogP2.54
Rot. Bonds5

About [4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(6-fluoro-2,3-dimethoxyphenyl)methanone

[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(6-fluoro-2,3-dimethoxyphenyl)methanone (PubChem CID 126778092) has the molecular formula C18H23FN4O3 and a molecular weight of 362.41 g/mol. Its IUPAC name is [4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(6-fluoro-2,3-dimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(6-fluoro-2,3-dimethoxyphenyl)methanone
PubChem CID126778092
Molecular FormulaC18H23FN4O3
Molecular Weight362.41 g/mol
Exact Mass362.18
IUPAC Name[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(6-fluoro-2,3-dimethoxyphenyl)methanone
SMILESCCc1nc(C2CCN(C(=O)c3c(F)ccc(OC)c3OC)CC2)n[nH]1
InChIInChI=1S/C18H23FN4O3/c1-4-14-20-17(22-21-14)11-7-9-23(10-8-11)18(24)15-12(19)5-6-13(25-2)16(15)26-3/h5-6,11H,4,7-10H2,1-3H3,(H,20,21,22)
InChIKeyAKALUHNDCYWMRE-UHFFFAOYSA-N
XLogP2.54
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(5-chloro-2-methoxyphenyl)-1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 126793023
4-(5-ethyl-1H-1,2,4-triazol-3-yl)-N-(2-fluoro-6-methoxyphenyl)piperidine-1-carboxamide
CID 99830558
2-[4-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenoxy]acetic acid
CID 136552207
(4,7-dimethoxy-1H-indol-2-yl)-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 163340317
[5-ethyl-1-(4-fluorophenyl)pyrazol-4-yl]-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 126773665
N-[(2R)-1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 99795481
[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(5-fluoro-2,3-dihydro-1H-inden-1-yl)methanone
CID 138035163
1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]pent-4-en-1-one
CID 99833920
(4-bromopiperidin-1-yl)-(2-fluoro-6-methoxyphenyl)methanone
CID 80662755
(2,6-dimethoxy-3-pyridinyl)-[3-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 53192131
2-(6-chloro-2,3-dihydro-1,4-benzoxazin-4-yl)-1-[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 126778115
[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-(2-ethoxyphenyl)methanone
CID 53192403

Frequently Asked Questions

What is the IUPAC name of [4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(6-fluoro-2,3-dimethoxyphenyl)methanone?
The IUPAC name of [4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(6-fluoro-2,3-dimethoxyphenyl)methanone (CID 126778092) is [4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(6-fluoro-2,3-dimethoxyphenyl)methanone.
What is the SMILES notation for [4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(6-fluoro-2,3-dimethoxyphenyl)methanone?
The canonical SMILES for [4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(6-fluoro-2,3-dimethoxyphenyl)methanone is CCc1nc(C2CCN(C(=O)c3c(F)ccc(OC)c3OC)CC2)n[nH]1.
What is the InChIKey of [4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(6-fluoro-2,3-dimethoxyphenyl)methanone?
The InChIKey is AKALUHNDCYWMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O3/c1-4-14-20-17(22-21-14)11-7-9-23(10-8-11)18(24)15-12(19)5-6-13(25-2)16(15)26-3/h5-6,11H,4,7-10H2,1-3H3,(H,20,21,22).
What are the key properties of [4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(6-fluoro-2,3-dimethoxyphenyl)methanone?
[4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(6-fluoro-2,3-dimethoxyphenyl)methanone has a molecular weight of 362.41 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-ethyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(6-fluoro-2,3-dimethoxyphenyl)methanone is sourced from PubChem (CID 126778092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).