2,3,5,6-tetrafluoro-4-methoxy-N-[2-(4-propanoylpiperazin-1-yl)phenyl]benzamide

C21H21F4N3O3 — CID 5138444

IUPAC2,3,5,6-tetrafluoro-4-methoxy-N-[2-(4-propanoylpiperazin-1-yl)phenyl]benzamide
SMILESCCC(=O)N1CCN(c2ccccc2NC(=O)c2c(F)c(F)c(OC)c(F)c2F)CC1
InChIInChI=1S/C21H21F4N3O3/c1-3-14(29)28-10-8-27(9-11-28)13-7-5-4-6-12(13)26-21(30)15-16(22)18(24)20(31-2)19(25)17(15)23/h4-7H,3,8-11H2,1-2H3,(H,26,30)
InChIKeyRWZACTRFQDITSN-UHFFFAOYSA-N
MW439.41 g/mol
LogP3.56
Rot. Bonds5

About 2,3,5,6-tetrafluoro-4-methoxy-N-[2-(4-propanoylpiperazin-1-yl)phenyl]benzamide

2,3,5,6-tetrafluoro-4-methoxy-N-[2-(4-propanoylpiperazin-1-yl)phenyl]benzamide (PubChem CID 5138444) has the molecular formula C21H21F4N3O3 and a molecular weight of 439.41 g/mol. Its IUPAC name is 2,3,5,6-tetrafluoro-4-methoxy-N-[2-(4-propanoylpiperazin-1-yl)phenyl]benzamide.

Molecular Properties

Compound Name2,3,5,6-tetrafluoro-4-methoxy-N-[2-(4-propanoylpiperazin-1-yl)phenyl]benzamide
PubChem CID5138444
Molecular FormulaC21H21F4N3O3
Molecular Weight439.41 g/mol
Exact Mass439.15
IUPAC Name2,3,5,6-tetrafluoro-4-methoxy-N-[2-(4-propanoylpiperazin-1-yl)phenyl]benzamide
SMILESCCC(=O)N1CCN(c2ccccc2NC(=O)c2c(F)c(F)c(OC)c(F)c2F)CC1
InChIInChI=1S/C21H21F4N3O3/c1-3-14(29)28-10-8-27(9-11-28)13-7-5-4-6-12(13)26-21(30)15-16(22)18(24)20(31-2)19(25)17(15)23/h4-7H,3,8-11H2,1-2H3,(H,26,30)
InChIKeyRWZACTRFQDITSN-UHFFFAOYSA-N
XLogP3.56
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.41
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-methoxy-3-methyl-N-[2-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 17111779
3-methyl-N-[2-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 1313458
3-bromo-N-[2-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 5042834
4-butoxy-N-[2-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 22775492
N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]naphthalene-1-carboxamide
CID 17110097
2-methyl-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]propanamide
CID 17100668
4-ethyl-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 22778153
5-(3-chlorophenyl)-N-[2-(4-propanoylpiperazin-1-yl)phenyl]furan-2-carboxamide
CID 22780800
3-(2-methylpropoxy)-N-[[2-(4-propanoylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 17110092
5-(2-nitrophenyl)-N-[2-(4-propanoylpiperazin-1-yl)phenyl]furan-2-carboxamide
CID 17111769
1-[4-(2-acetyl-3-fluorophenyl)piperazin-1-yl]propan-1-one
CID 133285215
N-[[4-(4-butanoylpiperazin-1-yl)phenyl]carbamothioyl]-2,3,5,6-tetrafluoro-4-methoxybenzamide
CID 17116102

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetrafluoro-4-methoxy-N-[2-(4-propanoylpiperazin-1-yl)phenyl]benzamide?
The IUPAC name of 2,3,5,6-tetrafluoro-4-methoxy-N-[2-(4-propanoylpiperazin-1-yl)phenyl]benzamide (CID 5138444) is 2,3,5,6-tetrafluoro-4-methoxy-N-[2-(4-propanoylpiperazin-1-yl)phenyl]benzamide.
What is the SMILES notation for 2,3,5,6-tetrafluoro-4-methoxy-N-[2-(4-propanoylpiperazin-1-yl)phenyl]benzamide?
The canonical SMILES for 2,3,5,6-tetrafluoro-4-methoxy-N-[2-(4-propanoylpiperazin-1-yl)phenyl]benzamide is CCC(=O)N1CCN(c2ccccc2NC(=O)c2c(F)c(F)c(OC)c(F)c2F)CC1.
What is the InChIKey of 2,3,5,6-tetrafluoro-4-methoxy-N-[2-(4-propanoylpiperazin-1-yl)phenyl]benzamide?
The InChIKey is RWZACTRFQDITSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N3O3/c1-3-14(29)28-10-8-27(9-11-28)13-7-5-4-6-12(13)26-21(30)15-16(22)18(24)20(31-2)19(25)17(15)23/h4-7H,3,8-11H2,1-2H3,(H,26,30).
What are the key properties of 2,3,5,6-tetrafluoro-4-methoxy-N-[2-(4-propanoylpiperazin-1-yl)phenyl]benzamide?
2,3,5,6-tetrafluoro-4-methoxy-N-[2-(4-propanoylpiperazin-1-yl)phenyl]benzamide has a molecular weight of 439.41 g/mol, XLogP of 3.56, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetrafluoro-4-methoxy-N-[2-(4-propanoylpiperazin-1-yl)phenyl]benzamide is sourced from PubChem (CID 5138444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).