4-cyano-N-(oxolan-2-ylmethyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid

C22H27F3N4O5 — CID 146071292

IUPAC4-cyano-N-(oxolan-2-ylmethyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(C(=O)N(CCC(=O)N2CCNCC2)CC2CCCO2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N4O3.C2HF3O2/c21-14-16-3-5-17(6-4-16)20(26)24(15-18-2-1-13-27-18)10-7-19(25)23-11-8-22-9-12-23;3-2(4,5)1(6)7/h3-6,18,22H,1-2,7-13,15H2;(H,6,7)
InChIKeyTTZXKWWPSJKKGD-UHFFFAOYSA-N
MW484.48 g/mol
LogP1.63
Rot. Bonds6

About 4-cyano-N-(oxolan-2-ylmethyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid

4-cyano-N-(oxolan-2-ylmethyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 146071292) has the molecular formula C22H27F3N4O5 and a molecular weight of 484.48 g/mol. Its IUPAC name is 4-cyano-N-(oxolan-2-ylmethyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-cyano-N-(oxolan-2-ylmethyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID146071292
Molecular FormulaC22H27F3N4O5
Molecular Weight484.48 g/mol
Exact Mass484.19
IUPAC Name4-cyano-N-(oxolan-2-ylmethyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
SMILESN#Cc1ccc(C(=O)N(CCC(=O)N2CCNCC2)CC2CCCO2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H26N4O3.C2HF3O2/c21-14-16-3-5-17(6-4-16)20(26)24(15-18-2-1-13-27-18)10-7-19(25)23-11-8-22-9-12-23;3-2(4,5)1(6)7/h3-6,18,22H,1-2,7-13,15H2;(H,6,7)
InChIKeyTTZXKWWPSJKKGD-UHFFFAOYSA-N
XLogP1.63
TPSA122.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.48
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-fluoro-N-(oxolan-2-ylmethyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779448
4-bromo-N-[[(2R)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 92723683
4-chloro-N-[[(2S)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 92746827
4-cyano-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propylbenzamide;2,2,2-trifluoroacetic acid
CID 146057453
4-cyano-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzamide;2,2,2-trifluoroacetic acid
CID 146071297
3,4-difluoro-N-[[(2S)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 92501839
4-cyano-N-[[(2R)-oxolan-2-yl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 94817152
4-cyano-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-phenylpropyl)benzamide;2,2,2-trifluoroacetic acid
CID 146071301
4-cyano-N-cyclopentyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779382
4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-pyrrolidin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
CID 146057558
4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-piperidin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146057582
4-bromo-N-butyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
CID 146057504

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-(oxolan-2-ylmethyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-cyano-N-(oxolan-2-ylmethyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid (CID 146071292) is 4-cyano-N-(oxolan-2-ylmethyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-cyano-N-(oxolan-2-ylmethyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-cyano-N-(oxolan-2-ylmethyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid is N#Cc1ccc(C(=O)N(CCC(=O)N2CCNCC2)CC2CCCO2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-cyano-N-(oxolan-2-ylmethyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is TTZXKWWPSJKKGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O3.C2HF3O2/c21-14-16-3-5-17(6-4-16)20(26)24(15-18-2-1-13-27-18)10-7-19(25)23-11-8-22-9-12-23;3-2(4,5)1(6)7/h3-6,18,22H,1-2,7-13,15H2;(H,6,7).
What are the key properties of 4-cyano-N-(oxolan-2-ylmethyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid?
4-cyano-N-(oxolan-2-ylmethyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 484.48 g/mol, XLogP of 1.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-(oxolan-2-ylmethyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146071292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).