4-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide

C22H23FN6O2 — CID 56509942

IUPAC4-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCN(C(=O)c3nnn(-c4ccc(F)cc4)c3C)CC2)c1
InChIInChI=1S/C22H23FN6O2/c1-15-4-3-5-18(14-15)24-22(31)28-12-10-27(11-13-28)21(30)20-16(2)29(26-25-20)19-8-6-17(23)7-9-19/h3-9,14H,10-13H2,1-2H3,(H,24,31)
InChIKeyREIYVPYNHOSDFF-UHFFFAOYSA-N
MW422.46 g/mol
LogP3.01
Rot. Bonds3

About 4-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide

4-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide (PubChem CID 56509942) has the molecular formula C22H23FN6O2 and a molecular weight of 422.46 g/mol. Its IUPAC name is 4-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide
PubChem CID56509942
Molecular FormulaC22H23FN6O2
Molecular Weight422.46 g/mol
Exact Mass422.19
IUPAC Name4-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide
SMILESCc1cccc(NC(=O)N2CCN(C(=O)c3nnn(-c4ccc(F)cc4)c3C)CC2)c1
InChIInChI=1S/C22H23FN6O2/c1-15-4-3-5-18(14-15)24-22(31)28-12-10-27(11-13-28)21(30)20-16(2)29(26-25-20)19-8-6-17(23)7-9-19/h3-9,14H,10-13H2,1-2H3,(H,24,31)
InChIKeyREIYVPYNHOSDFF-UHFFFAOYSA-N
XLogP3.01
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluorophenyl)-5-methyl-N-[3-(propanoylamino)phenyl]triazole-4-carboxamide
CID 55599112
4-[bis(4-fluorophenyl)methyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 17171393
[1-(3-chloro-4-methylphenyl)-5-methyltriazol-4-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 46857896
[1-(4-fluorophenyl)-5-methyltriazol-4-yl]-[4-(2-methoxyethyl)piperazin-1-yl]methanone
CID 86928669
[1-(3-bromophenyl)-5-methyltriazol-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 55871321
4-benzoyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 18101727
N-(3-methylphenyl)-4-[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]piperazine-1-carboxamide
CID 56509941
N-(4-fluorophenyl)-2-[4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperazin-1-yl]acetamide
CID 55515638
N-(3-bromophenyl)-4-[5-(4-fluorophenyl)-2-methyl-1-(4-methylphenyl)pyrrole-3-carbonyl]piperazine-1-carboxamide
CID 5027174
N-(3-methylphenyl)-4-(4-piperidin-1-ylphenyl)piperazine-1-carboxamide
CID 113111218
N-(4-fluorophenyl)-5-methyl-1-(4-methylphenyl)triazole-4-carboxamide
CID 2150259
(3R)-1-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 125149150

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide (CID 56509942) is 4-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide is Cc1cccc(NC(=O)N2CCN(C(=O)c3nnn(-c4ccc(F)cc4)c3C)CC2)c1.
What is the InChIKey of 4-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide?
The InChIKey is REIYVPYNHOSDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O2/c1-15-4-3-5-18(14-15)24-22(31)28-12-10-27(11-13-28)21(30)20-16(2)29(26-25-20)19-8-6-17(23)7-9-19/h3-9,14H,10-13H2,1-2H3,(H,24,31).
What are the key properties of 4-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide?
4-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide has a molecular weight of 422.46 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-fluorophenyl)-5-methyltriazole-4-carbonyl]-N-(3-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 56509942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).