ethane;1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-3-piperidin-1-ylpropan-1-one

C20H31FN4O3 — CID 143599169

IUPACethane;1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-3-piperidin-1-ylpropan-1-one
SMILESCC.O=C(CCN1CCCCC1)N1CCN(c2ccc([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C18H25FN4O3.C2H6/c19-16-14-15(23(25)26)4-5-17(16)21-10-12-22(13-11-21)18(24)6-9-20-7-2-1-3-8-20;1-2/h4-5,14H,1-3,6-13H2;1-2H3
InChIKeyYFBNMXMJEBOBLM-UHFFFAOYSA-N
MW394.49 g/mol
LogP3.28
Rot. Bonds5

About ethane;1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-3-piperidin-1-ylpropan-1-one

ethane;1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-3-piperidin-1-ylpropan-1-one (PubChem CID 143599169) has the molecular formula C20H31FN4O3 and a molecular weight of 394.49 g/mol. Its IUPAC name is ethane;1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-3-piperidin-1-ylpropan-1-one.

Molecular Properties

Compound Nameethane;1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-3-piperidin-1-ylpropan-1-one
PubChem CID143599169
Molecular FormulaC20H31FN4O3
Molecular Weight394.49 g/mol
Exact Mass394.24
IUPAC Nameethane;1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-3-piperidin-1-ylpropan-1-one
SMILESCC.O=C(CCN1CCCCC1)N1CCN(c2ccc([N+](=O)[O-])cc2F)CC1
InChIInChI=1S/C18H25FN4O3.C2H6/c19-16-14-15(23(25)26)4-5-17(16)21-10-12-22(13-11-21)18(24)6-9-20-7-2-1-3-8-20;1-2/h4-5,14H,1-3,6-13H2;1-2H3
InChIKeyYFBNMXMJEBOBLM-UHFFFAOYSA-N
XLogP3.28
TPSA69.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-3-piperidin-1-ylpropan-1-one?
The IUPAC name of ethane;1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-3-piperidin-1-ylpropan-1-one (CID 143599169) is ethane;1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-3-piperidin-1-ylpropan-1-one.
What is the SMILES notation for ethane;1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-3-piperidin-1-ylpropan-1-one?
The canonical SMILES for ethane;1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-3-piperidin-1-ylpropan-1-one is CC.O=C(CCN1CCCCC1)N1CCN(c2ccc([N+](=O)[O-])cc2F)CC1.
What is the InChIKey of ethane;1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-3-piperidin-1-ylpropan-1-one?
The InChIKey is YFBNMXMJEBOBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN4O3.C2H6/c19-16-14-15(23(25)26)4-5-17(16)21-10-12-22(13-11-21)18(24)6-9-20-7-2-1-3-8-20;1-2/h4-5,14H,1-3,6-13H2;1-2H3.
What are the key properties of ethane;1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-3-piperidin-1-ylpropan-1-one?
ethane;1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-3-piperidin-1-ylpropan-1-one has a molecular weight of 394.49 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]-3-piperidin-1-ylpropan-1-one is sourced from PubChem (CID 143599169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).