N-(4-fluorophenyl)-2-[4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperazin-1-yl]acetamide

C22H22FN7O4 — CID 55515638

IUPACN-(4-fluorophenyl)-2-[4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperazin-1-yl]acetamide
SMILESCc1c(C(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H22FN7O4/c1-15-21(25-26-29(15)18-3-2-4-19(13-18)30(33)34)22(32)28-11-9-27(10-12-28)14-20(31)24-17-7-5-16(23)6-8-17/h2-8,13H,9-12,14H2,1H3,(H,24,31)
InChIKeyNMMMEBMUJCUUHQ-UHFFFAOYSA-N
MW467.46 g/mol
LogP2.02
Rot. Bonds6

About N-(4-fluorophenyl)-2-[4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperazin-1-yl]acetamide

N-(4-fluorophenyl)-2-[4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperazin-1-yl]acetamide (PubChem CID 55515638) has the molecular formula C22H22FN7O4 and a molecular weight of 467.46 g/mol. Its IUPAC name is N-(4-fluorophenyl)-2-[4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-2-[4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperazin-1-yl]acetamide
PubChem CID55515638
Molecular FormulaC22H22FN7O4
Molecular Weight467.46 g/mol
Exact Mass467.17
IUPAC NameN-(4-fluorophenyl)-2-[4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperazin-1-yl]acetamide
SMILESCc1c(C(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)nnn1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H22FN7O4/c1-15-21(25-26-29(15)18-3-2-4-19(13-18)30(33)34)22(32)28-11-9-27(10-12-28)14-20(31)24-17-7-5-16(23)6-8-17/h2-8,13H,9-12,14H2,1H3,(H,24,31)
InChIKeyNMMMEBMUJCUUHQ-UHFFFAOYSA-N
XLogP2.02
TPSA126.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.46
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55513129
[5-methyl-1-(3-nitrophenyl)triazol-4-yl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone
CID 31768948
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 55657669
5-methyl-N-(4-methylphenyl)-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31757635
[4-(3-hydroxyphenyl)piperazin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
CID 112809128
2-[4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 55607637
N-[(4-fluorophenyl)methyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758219
[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
CID 55515876
N-[2-(4-fluorophenyl)ethyl]-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 31758167
N-(3,4-difluorophenyl)-5-methyl-1-(3-nitrophenyl)triazole-4-carboxamide
CID 39089169
5-methyl-1-(3-nitrophenyl)-N-(4-piperidin-1-ylphenyl)triazole-4-carboxamide
CID 37288309
3,9-diazabicyclo[4.2.1]nonan-3-yl-[5-methyl-1-(3-nitrophenyl)triazol-4-yl]methanone
CID 119637985

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-2-[4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(4-fluorophenyl)-2-[4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperazin-1-yl]acetamide (CID 55515638) is N-(4-fluorophenyl)-2-[4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(4-fluorophenyl)-2-[4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(4-fluorophenyl)-2-[4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperazin-1-yl]acetamide is Cc1c(C(=O)N2CCN(CC(=O)Nc3ccc(F)cc3)CC2)nnn1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-(4-fluorophenyl)-2-[4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperazin-1-yl]acetamide?
The InChIKey is NMMMEBMUJCUUHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O4/c1-15-21(25-26-29(15)18-3-2-4-19(13-18)30(33)34)22(32)28-11-9-27(10-12-28)14-20(31)24-17-7-5-16(23)6-8-17/h2-8,13H,9-12,14H2,1H3,(H,24,31).
What are the key properties of N-(4-fluorophenyl)-2-[4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperazin-1-yl]acetamide?
N-(4-fluorophenyl)-2-[4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperazin-1-yl]acetamide has a molecular weight of 467.46 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-2-[4-[5-methyl-1-(3-nitrophenyl)triazole-4-carbonyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 55515638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).