4-[(4-fluorophenyl)methyl]-3-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one

C21H22FN5O3 — CID 91890586

IUPAC4-[(4-fluorophenyl)methyl]-3-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(C(=O)N2CCC(c3n[nH]c(=O)n3Cc3ccc(F)cc3)CC2)cn1
InChIInChI=1S/C21H22FN5O3/c1-30-18-7-4-16(12-23-18)20(28)26-10-8-15(9-11-26)19-24-25-21(29)27(19)13-14-2-5-17(22)6-3-14/h2-7,12,15H,8-11,13H2,1H3,(H,25,29)
InChIKeyBSFWOAJYVBOVGZ-UHFFFAOYSA-N
MW411.44 g/mol
LogP2.18
Rot. Bonds5

About 4-[(4-fluorophenyl)methyl]-3-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one

4-[(4-fluorophenyl)methyl]-3-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one (PubChem CID 91890586) has the molecular formula C21H22FN5O3 and a molecular weight of 411.44 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-3-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-3-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
PubChem CID91890586
Molecular FormulaC21H22FN5O3
Molecular Weight411.44 g/mol
Exact Mass411.17
IUPAC Name4-[(4-fluorophenyl)methyl]-3-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one
SMILESCOc1ccc(C(=O)N2CCC(c3n[nH]c(=O)n3Cc3ccc(F)cc3)CC2)cn1
InChIInChI=1S/C21H22FN5O3/c1-30-18-7-4-16(12-23-18)20(28)26-10-8-15(9-11-26)19-24-25-21(29)27(19)13-14-2-5-17(22)6-3-14/h2-7,12,15H,8-11,13H2,1H3,(H,25,29)
InChIKeyBSFWOAJYVBOVGZ-UHFFFAOYSA-N
XLogP2.18
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.44
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-3-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-3-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one (CID 91890586) is 4-[(4-fluorophenyl)methyl]-3-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-3-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-3-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one is COc1ccc(C(=O)N2CCC(c3n[nH]c(=O)n3Cc3ccc(F)cc3)CC2)cn1.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-3-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is BSFWOAJYVBOVGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O3/c1-30-18-7-4-16(12-23-18)20(28)26-10-8-15(9-11-26)19-24-25-21(29)27(19)13-14-2-5-17(22)6-3-14/h2-7,12,15H,8-11,13H2,1H3,(H,25,29).
What are the key properties of 4-[(4-fluorophenyl)methyl]-3-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one?
4-[(4-fluorophenyl)methyl]-3-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 411.44 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-3-[1-(6-methoxypyridine-3-carbonyl)piperidin-4-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91890586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).