4-[3-fluoro-4-[3-fluoro-4-(4-fluoropiperazin-1-yl)piperidin-1-yl]anilino]-N-methyl-5-oxopentanamide

C21H30F3N5O2 — CID 172591833

IUPAC4-[3-fluoro-4-[3-fluoro-4-(4-fluoropiperazin-1-yl)piperidin-1-yl]anilino]-N-methyl-5-oxopentanamide
SMILESCNC(=O)CCC(C=O)Nc1ccc(N2CCC(N3CCN(F)CC3)C(F)C2)c(F)c1
InChIInChI=1S/C21H30F3N5O2/c1-25-21(31)5-3-16(14-30)26-15-2-4-19(17(22)12-15)28-7-6-20(18(23)13-28)27-8-10-29(24)11-9-27/h2,4,12,14,16,18,20,26H,3,5-11,13H2,1H3,(H,25,31)
InChIKeyXILLMQZPUHCEIB-UHFFFAOYSA-N
MW441.50 g/mol
LogP1.75
Rot. Bonds8

About 4-[3-fluoro-4-[3-fluoro-4-(4-fluoropiperazin-1-yl)piperidin-1-yl]anilino]-N-methyl-5-oxopentanamide

4-[3-fluoro-4-[3-fluoro-4-(4-fluoropiperazin-1-yl)piperidin-1-yl]anilino]-N-methyl-5-oxopentanamide (PubChem CID 172591833) has the molecular formula C21H30F3N5O2 and a molecular weight of 441.50 g/mol. Its IUPAC name is 4-[3-fluoro-4-[3-fluoro-4-(4-fluoropiperazin-1-yl)piperidin-1-yl]anilino]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name4-[3-fluoro-4-[3-fluoro-4-(4-fluoropiperazin-1-yl)piperidin-1-yl]anilino]-N-methyl-5-oxopentanamide
PubChem CID172591833
Molecular FormulaC21H30F3N5O2
Molecular Weight441.50 g/mol
Exact Mass441.24
IUPAC Name4-[3-fluoro-4-[3-fluoro-4-(4-fluoropiperazin-1-yl)piperidin-1-yl]anilino]-N-methyl-5-oxopentanamide
SMILESCNC(=O)CCC(C=O)Nc1ccc(N2CCC(N3CCN(F)CC3)C(F)C2)c(F)c1
InChIInChI=1S/C21H30F3N5O2/c1-25-21(31)5-3-16(14-30)26-15-2-4-19(17(22)12-15)28-7-6-20(18(23)13-28)27-8-10-29(24)11-9-27/h2,4,12,14,16,18,20,26H,3,5-11,13H2,1H3,(H,25,31)
InChIKeyXILLMQZPUHCEIB-UHFFFAOYSA-N
XLogP1.75
TPSA67.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-4-[3-fluoro-4-(4-fluoropiperazin-1-yl)piperidin-1-yl]anilino]-N-methyl-5-oxopentanamide?
The IUPAC name of 4-[3-fluoro-4-[3-fluoro-4-(4-fluoropiperazin-1-yl)piperidin-1-yl]anilino]-N-methyl-5-oxopentanamide (CID 172591833) is 4-[3-fluoro-4-[3-fluoro-4-(4-fluoropiperazin-1-yl)piperidin-1-yl]anilino]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 4-[3-fluoro-4-[3-fluoro-4-(4-fluoropiperazin-1-yl)piperidin-1-yl]anilino]-N-methyl-5-oxopentanamide?
The canonical SMILES for 4-[3-fluoro-4-[3-fluoro-4-(4-fluoropiperazin-1-yl)piperidin-1-yl]anilino]-N-methyl-5-oxopentanamide is CNC(=O)CCC(C=O)Nc1ccc(N2CCC(N3CCN(F)CC3)C(F)C2)c(F)c1.
What is the InChIKey of 4-[3-fluoro-4-[3-fluoro-4-(4-fluoropiperazin-1-yl)piperidin-1-yl]anilino]-N-methyl-5-oxopentanamide?
The InChIKey is XILLMQZPUHCEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3N5O2/c1-25-21(31)5-3-16(14-30)26-15-2-4-19(17(22)12-15)28-7-6-20(18(23)13-28)27-8-10-29(24)11-9-27/h2,4,12,14,16,18,20,26H,3,5-11,13H2,1H3,(H,25,31).
What are the key properties of 4-[3-fluoro-4-[3-fluoro-4-(4-fluoropiperazin-1-yl)piperidin-1-yl]anilino]-N-methyl-5-oxopentanamide?
4-[3-fluoro-4-[3-fluoro-4-(4-fluoropiperazin-1-yl)piperidin-1-yl]anilino]-N-methyl-5-oxopentanamide has a molecular weight of 441.50 g/mol, XLogP of 1.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-4-[3-fluoro-4-(4-fluoropiperazin-1-yl)piperidin-1-yl]anilino]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 172591833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).