2-fluoro-N-[(4-fluorophenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid

C22H24F5N3O5S — CID 146061605

IUPAC2-fluoro-N-[(4-fluorophenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccccc1F)N(CCS(=O)(=O)N1CCNCC1)Cc1ccc(F)cc1
InChIInChI=1S/C20H23F2N3O3S.C2HF3O2/c21-17-7-5-16(6-8-17)15-24(20(26)18-3-1-2-4-19(18)22)13-14-29(27,28)25-11-9-23-10-12-25;3-2(4,5)1(6)7/h1-8,23H,9-15H2;(H,6,7)
InChIKeyHYGRQQBUCGLQIQ-UHFFFAOYSA-N
MW537.51 g/mol
LogP2.48
Rot. Bonds7

About 2-fluoro-N-[(4-fluorophenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid

2-fluoro-N-[(4-fluorophenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid (PubChem CID 146061605) has the molecular formula C22H24F5N3O5S and a molecular weight of 537.51 g/mol. Its IUPAC name is 2-fluoro-N-[(4-fluorophenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-fluoro-N-[(4-fluorophenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
PubChem CID146061605
Molecular FormulaC22H24F5N3O5S
Molecular Weight537.51 g/mol
Exact Mass537.14
IUPAC Name2-fluoro-N-[(4-fluorophenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(c1ccccc1F)N(CCS(=O)(=O)N1CCNCC1)Cc1ccc(F)cc1
InChIInChI=1S/C20H23F2N3O3S.C2HF3O2/c21-17-7-5-16(6-8-17)15-24(20(26)18-3-1-2-4-19(18)22)13-14-29(27,28)25-11-9-23-10-12-25;3-2(4,5)1(6)7/h1-8,23H,9-15H2;(H,6,7)
InChIKeyHYGRQQBUCGLQIQ-UHFFFAOYSA-N
XLogP2.48
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.51
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-fluorophenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 146061610
2-fluoro-N-(3-methoxypropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146061645
2-fluoro-N-[(2-methoxyphenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide
CID 50819060
N-[(2-chlorophenyl)methyl]-2-methoxy-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146061515
2-methoxy-N-(3-methylbutyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146061557
N-(3-methoxypropyl)-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146061651
4-methoxy-N-[(3-methoxyphenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 154578421
N-cyclopentyl-2-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146061525
2-chloro-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146061683
N-ethyl-N-(2-piperazin-1-ylsulfonylethyl)thiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 146065726
N-ethyl-3-methyl-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146061588
N-[(4-chlorophenyl)methyl]-2-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
CID 46333136

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-[(4-fluorophenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-fluoro-N-[(4-fluorophenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid (CID 146061605) is 2-fluoro-N-[(4-fluorophenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-fluoro-N-[(4-fluorophenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-fluoro-N-[(4-fluorophenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(c1ccccc1F)N(CCS(=O)(=O)N1CCNCC1)Cc1ccc(F)cc1.
What is the InChIKey of 2-fluoro-N-[(4-fluorophenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is HYGRQQBUCGLQIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N3O3S.C2HF3O2/c21-17-7-5-16(6-8-17)15-24(20(26)18-3-1-2-4-19(18)22)13-14-29(27,28)25-11-9-23-10-12-25;3-2(4,5)1(6)7/h1-8,23H,9-15H2;(H,6,7).
What are the key properties of 2-fluoro-N-[(4-fluorophenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid?
2-fluoro-N-[(4-fluorophenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 537.51 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-[(4-fluorophenyl)methyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146061605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).