1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone

C19H26F4N4O3S — CID 112826190

IUPAC1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(CN1CCCN(CC(F)(F)F)CC1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H26F4N4O3S/c20-16-2-4-17(5-3-16)31(29,30)27-12-10-26(11-13-27)18(28)14-24-6-1-7-25(9-8-24)15-19(21,22)23/h2-5H,1,6-15H2
InChIKeyXHUVDUNPJFFFIN-UHFFFAOYSA-N
MW466.50 g/mol
LogP1.23
Rot. Bonds5

About 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone

1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone (PubChem CID 112826190) has the molecular formula C19H26F4N4O3S and a molecular weight of 466.50 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone
PubChem CID112826190
Molecular FormulaC19H26F4N4O3S
Molecular Weight466.50 g/mol
Exact Mass466.17
IUPAC Name1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone
SMILESO=C(CN1CCCN(CC(F)(F)F)CC1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H26F4N4O3S/c20-16-2-4-17(5-3-16)31(29,30)27-12-10-26(11-13-27)18(28)14-24-6-1-7-25(9-8-24)15-19(21,22)23/h2-5H,1,6-15H2
InChIKeyXHUVDUNPJFFFIN-UHFFFAOYSA-N
XLogP1.23
TPSA64.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone
CID 112826169
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-pyrrolidin-1-ylpropan-1-one
CID 110422553
1-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetyl]imidazolidin-2-one
CID 9450840
2-chloro-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 156906193
2-(azocan-1-yl)-1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 8679846
1-(4-fluorophenyl)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethanone
CID 15997423
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 24525788
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-pyrazol-1-ylethanone
CID 99163816
2-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]-1-(4-fluorophenyl)ethanone
CID 22333727
1-ethyl-4-[2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-oxoethyl]piperazine-2,3-dione
CID 55909367
2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 8771330
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797246

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone (CID 112826190) is 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone is O=C(CN1CCCN(CC(F)(F)F)CC1)N1CCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is XHUVDUNPJFFFIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26F4N4O3S/c20-16-2-4-17(5-3-16)31(29,30)27-12-10-26(11-13-27)18(28)14-24-6-1-7-25(9-8-24)15-19(21,22)23/h2-5H,1,6-15H2.
What are the key properties of 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone?
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 466.50 g/mol, XLogP of 1.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-2-[4-(2,2,2-trifluoroethyl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 112826190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).