2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide

C25H25FN4O3 — CID 46800952

IUPAC2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide
SMILESCc1ccc(NC(=O)C(c2ccccc2)N2CCN(c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C25H25FN4O3/c1-18-7-12-22(23(17-18)30(32)33)27-25(31)24(19-5-3-2-4-6-19)29-15-13-28(14-16-29)21-10-8-20(26)9-11-21/h2-12,17,24H,13-16H2,1H3,(H,27,31)
InChIKeyOTISQCRDAJYIQE-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.54
Rot. Bonds6

About 2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide

2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide (PubChem CID 46800952) has the molecular formula C25H25FN4O3 and a molecular weight of 448.50 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide
PubChem CID46800952
Molecular FormulaC25H25FN4O3
Molecular Weight448.50 g/mol
Exact Mass448.19
IUPAC Name2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide
SMILESCc1ccc(NC(=O)C(c2ccccc2)N2CCN(c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C25H25FN4O3/c1-18-7-12-22(23(17-18)30(32)33)27-25(31)24(19-5-3-2-4-6-19)29-15-13-28(14-16-29)21-10-8-20(26)9-11-21/h2-12,17,24H,13-16H2,1H3,(H,27,31)
InChIKeyOTISQCRDAJYIQE-UHFFFAOYSA-N
XLogP4.54
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2S)-N-(4-methyl-2-nitrophenyl)-2-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
CID 27158920
2-[4-(3-chlorobenzoyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide
CID 55544142
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-nitrophenyl)propanamide
CID 51167971
(2S)-2-[4-(imidazo[1,2-a]pyridin-2-ylmethyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide
CID 92863490
N-(2,5-dimethylphenyl)-2-[4-(3-methylphenyl)piperazin-1-yl]-2-phenylacetamide
CID 55471163
(2S)-2-[4-(4-acetylphenyl)piperazin-1-yl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 41169147
2-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-N-(4-methoxy-2-nitrophenyl)propanamide
CID 87019587
(2R)-N-(2,4-dimethylphenyl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propanamide
CID 9431310
N-(4-fluorophenyl)-2-phenyl-2-(4-pyridin-4-ylpiperazin-1-yl)acetamide
CID 53384111
(2R)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 2471626
N-(2,5-dimethylphenyl)-2-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-phenylacetamide
CID 42912002
2-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methyl-2-nitrophenyl)acetamide
CID 41409374

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide?
The IUPAC name of 2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide (CID 46800952) is 2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide.
What is the SMILES notation for 2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide?
The canonical SMILES for 2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide is Cc1ccc(NC(=O)C(c2ccccc2)N2CCN(c3ccc(F)cc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide?
The InChIKey is OTISQCRDAJYIQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O3/c1-18-7-12-22(23(17-18)30(32)33)27-25(31)24(19-5-3-2-4-6-19)29-15-13-28(14-16-29)21-10-8-20(26)9-11-21/h2-12,17,24H,13-16H2,1H3,(H,27,31).
What are the key properties of 2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide?
2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide has a molecular weight of 448.50 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(4-methyl-2-nitrophenyl)-2-phenylacetamide is sourced from PubChem (CID 46800952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).