3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]propan-1-one

C26H33F2N5O4 — CID 58576228

IUPAC3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]propan-1-one
SMILESCCOc1cc(NC2CCN(C(=O)CCN3CCN(c4ccc(F)cc4F)CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C26H33F2N5O4/c1-2-37-25-18-21(4-6-24(25)33(35)36)29-20-7-11-32(12-8-20)26(34)9-10-30-13-15-31(16-14-30)23-5-3-19(27)17-22(23)28/h3-6,17-18,20,29H,2,7-16H2,1H3
InChIKeyINZUBJHRCGDBKS-UHFFFAOYSA-N
MW517.58 g/mol
LogP3.89
Rot. Bonds9

About 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]propan-1-one

3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]propan-1-one (PubChem CID 58576228) has the molecular formula C26H33F2N5O4 and a molecular weight of 517.58 g/mol. Its IUPAC name is 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]propan-1-one
PubChem CID58576228
Molecular FormulaC26H33F2N5O4
Molecular Weight517.58 g/mol
Exact Mass517.25
IUPAC Name3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]propan-1-one
SMILESCCOc1cc(NC2CCN(C(=O)CCN3CCN(c4ccc(F)cc4F)CC3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C26H33F2N5O4/c1-2-37-25-18-21(4-6-24(25)33(35)36)29-20-7-11-32(12-8-20)26(34)9-10-30-13-15-31(16-14-30)23-5-3-19(27)17-22(23)28/h3-6,17-18,20,29H,2,7-16H2,1H3
InChIKeyINZUBJHRCGDBKS-UHFFFAOYSA-N
XLogP3.89
TPSA91.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.58
LogP ≤ 53.89
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

N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(2-nitrophenoxy)acetamide
CID 2946222
2-(4-methoxy-2-nitrophenoxy)-N-(4-morpholin-4-ylphenyl)acetamide
CID 2563109
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-2-(2-nitrophenoxy)acetamide
CID 4056441
2-{2-[4-(4-methoxyphenyl)piperazino]ethyl}-7-nitro-2H-1,4-benzoxazin-3(4H)-one
CID 3748675
2-[2-(4-ethylpiperazino)ethyl]-7-nitro-2H-1,4-benzoxazin-3(4H)-one
CID 2766167
N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-2-(2-nitrophenoxy)acetamide
CID 2949699
2-(2-nitrophenoxy)-N-[4-(4-propionyl-1-piperazinyl)phenyl]acetamide
CID 2983412
7-nitro-2-[2-(4-phenylpiperazino)ethyl]-2H-1,4-benzoxazin-3(4H)-one
CID 3303352
2-[2-(4-methylpiperazino)ethyl]-7-nitro-2H-1,4-benzoxazin-3(4H)-one
CID 3303584
tert-Butyl 4-(1-(3-methoxy-4-nitrophenyl)piperidin-4-yl)piperazine-1-carboxylate
CID 58071495
2-(2-nitrophenoxy)-N-[4-[4-(2,3,4,5,6-pentafluorophenyl)piperazin-1-yl]phenyl]acetamide
CID 3864016
2-(2,5-Diethoxy-4-morpholino-anilino)-1-(4-ethylpiperazino)propan-1-one;oxalic acid
CID 4966424

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]propan-1-one (CID 58576228) is 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]propan-1-one is CCOc1cc(NC2CCN(C(=O)CCN3CCN(c4ccc(F)cc4F)CC3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]propan-1-one?
The InChIKey is INZUBJHRCGDBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N5O4/c1-2-37-25-18-21(4-6-24(25)33(35)36)29-20-7-11-32(12-8-20)26(34)9-10-30-13-15-31(16-14-30)23-5-3-19(27)17-22(23)28/h3-6,17-18,20,29H,2,7-16H2,1H3.
What are the key properties of 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]propan-1-one?
3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]propan-1-one has a molecular weight of 517.58 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,4-difluorophenyl)piperazin-1-yl]-1-[4-(3-ethoxy-4-nitroanilino)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 58576228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).