2-(2-chloro-6-fluorophenyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone

C16H18ClFN4O — CID 53192372

IUPAC2-(2-chloro-6-fluorophenyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
SMILESCc1nc(C2CCN(C(=O)Cc3c(F)cccc3Cl)CC2)n[nH]1
InChIInChI=1S/C16H18ClFN4O/c1-10-19-16(21-20-10)11-5-7-22(8-6-11)15(23)9-12-13(17)3-2-4-14(12)18/h2-4,11H,5-9H2,1H3,(H,19,20,21)
InChIKeyKFRXXADLXYISNR-UHFFFAOYSA-N
MW336.80 g/mol
LogP2.85
Rot. Bonds3

About 2-(2-chloro-6-fluorophenyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone

2-(2-chloro-6-fluorophenyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone (PubChem CID 53192372) has the molecular formula C16H18ClFN4O and a molecular weight of 336.80 g/mol. Its IUPAC name is 2-(2-chloro-6-fluorophenyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-chloro-6-fluorophenyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
PubChem CID53192372
Molecular FormulaC16H18ClFN4O
Molecular Weight336.80 g/mol
Exact Mass336.12
IUPAC Name2-(2-chloro-6-fluorophenyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
SMILESCc1nc(C2CCN(C(=O)Cc3c(F)cccc3Cl)CC2)n[nH]1
InChIInChI=1S/C16H18ClFN4O/c1-10-19-16(21-20-10)11-5-7-22(8-6-11)15(23)9-12-13(17)3-2-4-14(12)18/h2-4,11H,5-9H2,1H3,(H,19,20,21)
InChIKeyKFRXXADLXYISNR-UHFFFAOYSA-N
XLogP2.85
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.80
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(R)-3-amino-4-(2-chlorophenyl)-1-(3-(trifluoromethyl)-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl)butan-1-one
CID 44431199
(3-chloro-2-methylphenyl)-[(3S)-3-(3-phenyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methanone
CID 71654171
US10358435, Example 65
CID 146676798
[(3S,4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 70687723
2-(2-chloro-6-fluorophenyl)-1-[3-methyl-5,6-dihydro[1,2,4]triazolo[4,3-a]pyrazin-7(8H)-yl]-1-ethanone
CID 53193553
2-(2-chloro-6-fluorophenyl)-N-[2-(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)ethyl]acetamide
CID 3232113
2-(2-chloro-6-fluorophenyl)-N-[(4-ethyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]acetamide
CID 6489555
2-(2-chloro-6-fluorophenyl)-1-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidino]-1-ethanone
CID 37787269
2-(2-Fluorophenyl)-1-[3-(5-methyl-4H-1,2,4-triazol-3-YL)piperidin-1-YL]ethan-1-one
CID 53192164
(5-chloro-2-fluorophenyl)[4-(5-ethyl-4H-1,2,4-triazol-3-yl)piperidino]methanone
CID 53192353
(5-chloro-2-fluorophenyl)[4-(5-methyl-4H-1,2,4-triazol-3-yl)piperidino]methanone
CID 53192368
1-(2-Chloro-6-fluorobenzoyl)-4-(5-cyclopropyl-4H-1,2,4-triazol-3-YL)piperidine
CID 53192412

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(2-chloro-6-fluorophenyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone (CID 53192372) is 2-(2-chloro-6-fluorophenyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-chloro-6-fluorophenyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2-chloro-6-fluorophenyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone is Cc1nc(C2CCN(C(=O)Cc3c(F)cccc3Cl)CC2)n[nH]1.
What is the InChIKey of 2-(2-chloro-6-fluorophenyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
The InChIKey is KFRXXADLXYISNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClFN4O/c1-10-19-16(21-20-10)11-5-7-22(8-6-11)15(23)9-12-13(17)3-2-4-14(12)18/h2-4,11H,5-9H2,1H3,(H,19,20,21).
What are the key properties of 2-(2-chloro-6-fluorophenyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone?
2-(2-chloro-6-fluorophenyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone has a molecular weight of 336.80 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-fluorophenyl)-1-[4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone is sourced from PubChem (CID 53192372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).