2-[4-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]piperazin-1-yl]-N-phenylacetamide

C21H24F2N4O5 — CID 31694598

IUPAC2-[4-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]piperazin-1-yl]-N-phenylacetamide
SMILESCOc1cc(CN2CCN(CC(=O)Nc3ccccc3)CC2)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C21H24F2N4O5/c1-31-18-11-15(17(27(29)30)12-19(18)32-21(22)23)13-25-7-9-26(10-8-25)14-20(28)24-16-5-3-2-4-6-16/h2-6,11-12,21H,7-10,13-14H2,1H3,(H,24,28)
InChIKeyQDVABHWOLSRSOF-UHFFFAOYSA-N
MW450.44 g/mol
LogP2.96
Rot. Bonds9

About 2-[4-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]piperazin-1-yl]-N-phenylacetamide

2-[4-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]piperazin-1-yl]-N-phenylacetamide (PubChem CID 31694598) has the molecular formula C21H24F2N4O5 and a molecular weight of 450.44 g/mol. Its IUPAC name is 2-[4-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]piperazin-1-yl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[4-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]piperazin-1-yl]-N-phenylacetamide
PubChem CID31694598
Molecular FormulaC21H24F2N4O5
Molecular Weight450.44 g/mol
Exact Mass450.17
IUPAC Name2-[4-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]piperazin-1-yl]-N-phenylacetamide
SMILESCOc1cc(CN2CCN(CC(=O)Nc3ccccc3)CC2)c([N+](=O)[O-])cc1OC(F)F
InChIInChI=1S/C21H24F2N4O5/c1-31-18-11-15(17(27(29)30)12-19(18)32-21(22)23)13-25-7-9-26(10-8-25)14-20(28)24-16-5-3-2-4-6-16/h2-6,11-12,21H,7-10,13-14H2,1H3,(H,24,28)
InChIKeyQDVABHWOLSRSOF-UHFFFAOYSA-N
XLogP2.96
TPSA97.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.44
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

1-(azepan-1-yl)-2-[4-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]piperazin-1-yl]ethanone
CID 55470385
2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-phenylacetamide
CID 8719420
1-benzyl-4-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperazine
CID 1376883
2-[4-[3-(difluoromethoxy)-4-methoxybenzoyl]piperazin-1-yl]-N-phenylacetamide
CID 46493465
N-(2-anilino-2-oxoethyl)-4-(difluoromethoxy)-5-methoxy-N-methyl-2-nitrobenzamide
CID 46418358
2-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-N-phenylacetamide
CID 30735955
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(naphthalen-1-ylmethyl)piperazine;oxalic acid
CID 17367222
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-[(2,3-dimethoxyphenyl)methyl]piperazine;oxalic acid
CID 126476430
N-[1-(2-anilino-2-oxoethyl)piperidin-4-yl]-4-(difluoromethoxy)-3-methoxybenzamide
CID 16589746
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]piperidine
CID 783473
(2S)-1-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]-2-methyl-2,3-dihydroindole
CID 34598561
N-(3-acetylphenyl)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]acetamide
CID 8719414

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]piperazin-1-yl]-N-phenylacetamide?
The IUPAC name of 2-[4-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]piperazin-1-yl]-N-phenylacetamide (CID 31694598) is 2-[4-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]piperazin-1-yl]-N-phenylacetamide.
What is the SMILES notation for 2-[4-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]piperazin-1-yl]-N-phenylacetamide?
The canonical SMILES for 2-[4-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]piperazin-1-yl]-N-phenylacetamide is COc1cc(CN2CCN(CC(=O)Nc3ccccc3)CC2)c([N+](=O)[O-])cc1OC(F)F.
What is the InChIKey of 2-[4-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]piperazin-1-yl]-N-phenylacetamide?
The InChIKey is QDVABHWOLSRSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O5/c1-31-18-11-15(17(27(29)30)12-19(18)32-21(22)23)13-25-7-9-26(10-8-25)14-20(28)24-16-5-3-2-4-6-16/h2-6,11-12,21H,7-10,13-14H2,1H3,(H,24,28).
What are the key properties of 2-[4-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]piperazin-1-yl]-N-phenylacetamide?
2-[4-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]piperazin-1-yl]-N-phenylacetamide has a molecular weight of 450.44 g/mol, XLogP of 2.96, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(difluoromethoxy)-5-methoxy-2-nitrophenyl]methyl]piperazin-1-yl]-N-phenylacetamide is sourced from PubChem (CID 31694598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).