4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-propan-2-yloxypropyl)benzamide;2,2,2-trifluoroacetic acid

C22H31F4N3O5 — CID 146057484

IUPAC4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-propan-2-yloxypropyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)OCCCN(CCC(=O)N1CCNCC1)C(=O)c1ccc(F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30FN3O3.C2HF3O2/c1-16(2)27-15-3-11-24(20(26)17-4-6-18(21)7-5-17)12-8-19(25)23-13-9-22-10-14-23;3-2(4,5)1(6)7/h4-7,16,22H,3,8-15H2,1-2H3;(H,6,7)
InChIKeyKHZVMPXWXNHWJT-UHFFFAOYSA-N
MW493.50 g/mol
LogP2.54
Rot. Bonds9

About 4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-propan-2-yloxypropyl)benzamide;2,2,2-trifluoroacetic acid

4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-propan-2-yloxypropyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 146057484) has the molecular formula C22H31F4N3O5 and a molecular weight of 493.50 g/mol. Its IUPAC name is 4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-propan-2-yloxypropyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-propan-2-yloxypropyl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID146057484
Molecular FormulaC22H31F4N3O5
Molecular Weight493.50 g/mol
Exact Mass493.22
IUPAC Name4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-propan-2-yloxypropyl)benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)OCCCN(CCC(=O)N1CCNCC1)C(=O)c1ccc(F)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H30FN3O3.C2HF3O2/c1-16(2)27-15-3-11-24(20(26)17-4-6-18(21)7-5-17)12-8-19(25)23-13-9-22-10-14-23;3-2(4,5)1(6)7/h4-7,16,22H,3,8-15H2,1-2H3;(H,6,7)
InChIKeyKHZVMPXWXNHWJT-UHFFFAOYSA-N
XLogP2.54
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.50
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-propan-2-yloxypropyl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-propan-2-yloxypropyl)benzamide;2,2,2-trifluoroacetic acid (CID 146057484) is 4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-propan-2-yloxypropyl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-propan-2-yloxypropyl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-propan-2-yloxypropyl)benzamide;2,2,2-trifluoroacetic acid is CC(C)OCCCN(CCC(=O)N1CCNCC1)C(=O)c1ccc(F)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-propan-2-yloxypropyl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is KHZVMPXWXNHWJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN3O3.C2HF3O2/c1-16(2)27-15-3-11-24(20(26)17-4-6-18(21)7-5-17)12-8-19(25)23-13-9-22-10-14-23;3-2(4,5)1(6)7/h4-7,16,22H,3,8-15H2,1-2H3;(H,6,7).
What are the key properties of 4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-propan-2-yloxypropyl)benzamide;2,2,2-trifluoroacetic acid?
4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-propan-2-yloxypropyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 493.50 g/mol, XLogP of 2.54, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-propan-2-yloxypropyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146057484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).