4-(2-fluorophenyl)-3-[[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one

C25H24FN5O2 — CID 91628661

IUPAC4-(2-fluorophenyl)-3-[[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESO=C(c1ccc(-n2cccc2)cc1)N1CCC(Cc2n[nH]c(=O)n2-c2ccccc2F)CC1
InChIInChI=1S/C25H24FN5O2/c26-21-5-1-2-6-22(21)31-23(27-28-25(31)33)17-18-11-15-30(16-12-18)24(32)19-7-9-20(10-8-19)29-13-3-4-14-29/h1-10,13-14,18H,11-12,15-17H2,(H,28,33)
InChIKeyZETJFPPODDLSOC-UHFFFAOYSA-N
MW445.50 g/mol
LogP3.59
Rot. Bonds5

About 4-(2-fluorophenyl)-3-[[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one

4-(2-fluorophenyl)-3-[[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one (PubChem CID 91628661) has the molecular formula C25H24FN5O2 and a molecular weight of 445.50 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-3-[[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-(2-fluorophenyl)-3-[[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
PubChem CID91628661
Molecular FormulaC25H24FN5O2
Molecular Weight445.50 g/mol
Exact Mass445.19
IUPAC Name4-(2-fluorophenyl)-3-[[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
SMILESO=C(c1ccc(-n2cccc2)cc1)N1CCC(Cc2n[nH]c(=O)n2-c2ccccc2F)CC1
InChIInChI=1S/C25H24FN5O2/c26-21-5-1-2-6-22(21)31-23(27-28-25(31)33)17-18-11-15-30(16-12-18)24(32)19-7-9-20(10-8-19)29-13-3-4-14-29/h1-10,13-14,18H,11-12,15-17H2,(H,28,33)
InChIKeyZETJFPPODDLSOC-UHFFFAOYSA-N
XLogP3.59
TPSA75.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(2-fluorophenyl)-3-[[1-(pyrazine-2-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
CID 91628680
3-[4-[[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-carbonyl]-1H-pyridazin-6-one
CID 91628711
3-[[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one
CID 91628737
4-(2-methylphenyl)-3-[[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
CID 91628738
4-(2-fluorophenyl)-3-[[1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
CID 91816529
4-(2-methylphenyl)-3-[[1-(2-methyl-1,3-thiazole-4-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
CID 91628710
(3S)-3-[[4-(4-bromo-2-fluorophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]pyrrolidine-1-carboxylic acid
CID 71087548
3-[[1-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one
CID 91628762
1-(4-pyrrol-1-ylbenzoyl)piperidine-4-carboxylic acid
CID 45341241
3-(aminomethyl)-4-(2-fluorophenyl)-1H-1,2,4-triazol-5-one
CID 81488222
(3-hydroxypyrrolidin-1-yl)-(4-pyrrol-1-ylphenyl)methanone
CID 62917916
[(3R)-3-hydroxypyrrolidin-1-yl]-(4-pyrrol-1-ylphenyl)methanone
CID 66262361

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-3-[[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-(2-fluorophenyl)-3-[[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one (CID 91628661) is 4-(2-fluorophenyl)-3-[[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-(2-fluorophenyl)-3-[[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-(2-fluorophenyl)-3-[[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one is O=C(c1ccc(-n2cccc2)cc1)N1CCC(Cc2n[nH]c(=O)n2-c2ccccc2F)CC1.
What is the InChIKey of 4-(2-fluorophenyl)-3-[[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
The InChIKey is ZETJFPPODDLSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O2/c26-21-5-1-2-6-22(21)31-23(27-28-25(31)33)17-18-11-15-30(16-12-18)24(32)19-7-9-20(10-8-19)29-13-3-4-14-29/h1-10,13-14,18H,11-12,15-17H2,(H,28,33).
What are the key properties of 4-(2-fluorophenyl)-3-[[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one?
4-(2-fluorophenyl)-3-[[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one has a molecular weight of 445.50 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-3-[[1-(4-pyrrol-1-ylbenzoyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 91628661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).