3,4-difluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid

C24H33F5N4O4 — CID 146057537

IUPAC3,4-difluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(CCN(CCCN1CCCCC1)C(=O)c1ccc(F)c(F)c1)N1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H32F2N4O2.C2HF3O2/c23-19-6-5-18(17-20(19)24)22(30)28(13-4-12-26-10-2-1-3-11-26)14-7-21(29)27-15-8-25-9-16-27;3-2(4,5)1(6)7/h5-6,17,25H,1-4,7-16H2;(H,6,7)
InChIKeyMZAZZHBLDBJDSI-UHFFFAOYSA-N
MW536.54 g/mol
LogP2.74
Rot. Bonds8

About 3,4-difluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid

3,4-difluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 146057537) has the molecular formula C24H33F5N4O4 and a molecular weight of 536.54 g/mol. Its IUPAC name is 3,4-difluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3,4-difluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID146057537
Molecular FormulaC24H33F5N4O4
Molecular Weight536.54 g/mol
Exact Mass536.24
IUPAC Name3,4-difluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(CCN(CCCN1CCCCC1)C(=O)c1ccc(F)c(F)c1)N1CCNCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H32F2N4O2.C2HF3O2/c23-19-6-5-18(17-20(19)24)22(30)28(13-4-12-26-10-2-1-3-11-26)14-7-21(29)27-15-8-25-9-16-27;3-2(4,5)1(6)7/h5-6,17,25H,1-4,7-16H2;(H,6,7)
InChIKeyMZAZZHBLDBJDSI-UHFFFAOYSA-N
XLogP2.74
TPSA93.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.54
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,4-difluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzamide
CID 50779637
4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-pyrrolidin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
CID 146057558
3,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
CID 146057538
4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-piperidin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146057582
4-ethoxy-N-(2-oxo-2-piperazin-1-ylethyl)-N-(3-piperidin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
CID 146065491
3-chloro-4-fluoro-N-[(4-fluorophenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
CID 146057393
3,4-difluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 92501839
4-bromo-N-butyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
CID 146057504
4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-propan-2-yloxypropyl)benzamide;2,2,2-trifluoroacetic acid
CID 146057484
3-chloro-4-fluoro-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
CID 146057239
3,4-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 146056719
4-cyano-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzamide;2,2,2-trifluoroacetic acid
CID 146071297

Frequently Asked Questions

What is the IUPAC name of 3,4-difluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 3,4-difluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid (CID 146057537) is 3,4-difluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3,4-difluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3,4-difluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid is O=C(CCN(CCCN1CCCCC1)C(=O)c1ccc(F)c(F)c1)N1CCNCC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3,4-difluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is MZAZZHBLDBJDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F2N4O2.C2HF3O2/c23-19-6-5-18(17-20(19)24)22(30)28(13-4-12-26-10-2-1-3-11-26)14-7-21(29)27-15-8-25-9-16-27;3-2(4,5)1(6)7/h5-6,17,25H,1-4,7-16H2;(H,6,7).
What are the key properties of 3,4-difluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid?
3,4-difluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 536.54 g/mol, XLogP of 2.74, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-difluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-piperidin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146057537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).