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

C19H22ClFN4O2 — CID 72862724

IUPAC5-[2-[(2-chloro-6-fluorophenyl)methyl]-5-(oxan-4-yl)-1,2,4-triazol-3-yl]piperidin-2-one
SMILESO=C1CCC(c2nc(C3CCOCC3)nn2Cc2c(F)cccc2Cl)CN1
InChIInChI=1S/C19H22ClFN4O2/c20-15-2-1-3-16(21)14(15)11-25-19(13-4-5-17(26)22-10-13)23-18(24-25)12-6-8-27-9-7-12/h1-3,12-13H,4-11H2,(H,22,26)
InChIKeyUGFICECJNZCNOR-UHFFFAOYSA-N
MW392.86 g/mol
LogP3.01
Rot. Bonds4

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

5-[2-[(2-chloro-6-fluorophenyl)methyl]-5-(oxan-4-yl)-1,2,4-triazol-3-yl]piperidin-2-one (PubChem CID 72862724) has the molecular formula C19H22ClFN4O2 and a molecular weight of 392.86 g/mol. Its IUPAC name is 5-[2-[(2-chloro-6-fluorophenyl)methyl]-5-(oxan-4-yl)-1,2,4-triazol-3-yl]piperidin-2-one.

Molecular Properties

Compound Name5-[2-[(2-chloro-6-fluorophenyl)methyl]-5-(oxan-4-yl)-1,2,4-triazol-3-yl]piperidin-2-one
PubChem CID72862724
Molecular FormulaC19H22ClFN4O2
Molecular Weight392.86 g/mol
Exact Mass392.14
IUPAC Name5-[2-[(2-chloro-6-fluorophenyl)methyl]-5-(oxan-4-yl)-1,2,4-triazol-3-yl]piperidin-2-one
SMILESO=C1CCC(c2nc(C3CCOCC3)nn2Cc2c(F)cccc2Cl)CN1
InChIInChI=1S/C19H22ClFN4O2/c20-15-2-1-3-16(21)14(15)11-25-19(13-4-5-17(26)22-10-13)23-18(24-25)12-6-8-27-9-7-12/h1-3,12-13H,4-11H2,(H,22,26)
InChIKeyUGFICECJNZCNOR-UHFFFAOYSA-N
XLogP3.01
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[2-[(2-chloro-6-fluorophenyl)methyl]-5-(oxan-4-yl)-1,2,4-triazol-3-yl]piperidin-2-one with MolForge

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Related Compounds

(5S)-5-[2-[(2-chloro-6-fluorophenyl)methyl]-5-(oxan-4-yl)-1,2,4-triazol-3-yl]piperidin-2-one
CID 97436662
4-[1-[(2-chloro-6-fluorophenyl)methyl]-5-[(3S)-pyrrolidin-3-yl]-1,2,4-triazol-3-yl]-2-methyl-1,3-thiazole
CID 97444935
5-[2-[(2-chloro-6-fluorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl]-2,2-dimethylthiomorpholin-3-one
CID 72862532
2-[(2-chloro-6-fluorophenyl)methyl]pyridazin-3-one
CID 99844131
(3S)-1-[(2-chloro-6-fluorophenyl)methyl]-3-morpholin-4-ylpiperidin-2-one
CID 95990935
(4S)-4-[2-benzyl-5-(oxan-4-yl)-1,2,4-triazol-3-yl]-1-(2-methoxyethyl)pyrrolidin-2-one
CID 97451960
1-[(2-chloro-6-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepane-2,5-dione
CID 64881774
4-[(2-chloro-6-fluorophenyl)methyl]-2-(oxan-4-ylmethyl)-1,2,4-benzothiadiazin-3-one
CID 90022646
3-[[2-[(2-chloro-6-fluorophenyl)methyl]-5-propan-2-yl-1,2,4-triazol-3-yl]methyl]imidazolidine-2,4-dione
CID 72900222
4-[1-[(2-chloro-6-fluorophenyl)methyl]piperidin-4-yl]morpholine
CID 171691361
5-[1-[(2-chloro-6-fluorophenyl)methyl]azetidin-3-yl]-3-cyclopropyl-1,2,4-oxadiazole;oxalic acid
CID 71783612
N-[1-[(2-chloro-6-fluorophenyl)methyl]-5-methylpyrazol-3-yl]cyclopropanecarboxamide
CID 19335415

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2-chloro-6-fluorophenyl)methyl]-5-(oxan-4-yl)-1,2,4-triazol-3-yl]piperidin-2-one?
The IUPAC name of 5-[2-[(2-chloro-6-fluorophenyl)methyl]-5-(oxan-4-yl)-1,2,4-triazol-3-yl]piperidin-2-one (CID 72862724) is 5-[2-[(2-chloro-6-fluorophenyl)methyl]-5-(oxan-4-yl)-1,2,4-triazol-3-yl]piperidin-2-one.
What is the SMILES notation for 5-[2-[(2-chloro-6-fluorophenyl)methyl]-5-(oxan-4-yl)-1,2,4-triazol-3-yl]piperidin-2-one?
The canonical SMILES for 5-[2-[(2-chloro-6-fluorophenyl)methyl]-5-(oxan-4-yl)-1,2,4-triazol-3-yl]piperidin-2-one is O=C1CCC(c2nc(C3CCOCC3)nn2Cc2c(F)cccc2Cl)CN1.
What is the InChIKey of 5-[2-[(2-chloro-6-fluorophenyl)methyl]-5-(oxan-4-yl)-1,2,4-triazol-3-yl]piperidin-2-one?
The InChIKey is UGFICECJNZCNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClFN4O2/c20-15-2-1-3-16(21)14(15)11-25-19(13-4-5-17(26)22-10-13)23-18(24-25)12-6-8-27-9-7-12/h1-3,12-13H,4-11H2,(H,22,26).
What are the key properties of 5-[2-[(2-chloro-6-fluorophenyl)methyl]-5-(oxan-4-yl)-1,2,4-triazol-3-yl]piperidin-2-one?
5-[2-[(2-chloro-6-fluorophenyl)methyl]-5-(oxan-4-yl)-1,2,4-triazol-3-yl]piperidin-2-one has a molecular weight of 392.86 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2-chloro-6-fluorophenyl)methyl]-5-(oxan-4-yl)-1,2,4-triazol-3-yl]piperidin-2-one is sourced from PubChem (CID 72862724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).