1-[4-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexanecarbonyl]piperazin-1-yl]ethanone

C28H28F8N2O4S — CID 118218879

IUPAC1-[4-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexanecarbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)C2CCC(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C28H28F8N2O4S/c1-18(39)37-14-16-38(17-15-37)24(40)19-10-12-25(13-11-19,43(41,42)23-8-6-22(29)7-9-23)20-2-4-21(5-3-20)26(30,27(31,32)33)28(34,35)36/h2-9,19H,10-17H2,1H3
InChIKeyDEKICACVESPOQP-UHFFFAOYSA-N
MW640.59 g/mol
LogP5.67
Rot. Bonds5

About 1-[4-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexanecarbonyl]piperazin-1-yl]ethanone

1-[4-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexanecarbonyl]piperazin-1-yl]ethanone (PubChem CID 118218879) has the molecular formula C28H28F8N2O4S and a molecular weight of 640.59 g/mol. Its IUPAC name is 1-[4-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexanecarbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexanecarbonyl]piperazin-1-yl]ethanone
PubChem CID118218879
Molecular FormulaC28H28F8N2O4S
Molecular Weight640.59 g/mol
Exact Mass640.16
IUPAC Name1-[4-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexanecarbonyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(=O)C2CCC(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)CC2)CC1
InChIInChI=1S/C28H28F8N2O4S/c1-18(39)37-14-16-38(17-15-37)24(40)19-10-12-25(13-11-19,43(41,42)23-8-6-22(29)7-9-23)20-2-4-21(5-3-20)26(30,27(31,32)33)28(34,35)36/h2-9,19H,10-17H2,1H3
InChIKeyDEKICACVESPOQP-UHFFFAOYSA-N
XLogP5.67
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.59
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexanecarbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexanecarbonyl]piperazin-1-yl]ethanone (CID 118218879) is 1-[4-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexanecarbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexanecarbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexanecarbonyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(=O)C2CCC(c3ccc(C(F)(C(F)(F)F)C(F)(F)F)cc3)(S(=O)(=O)c3ccc(F)cc3)CC2)CC1.
What is the InChIKey of 1-[4-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexanecarbonyl]piperazin-1-yl]ethanone?
The InChIKey is DEKICACVESPOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F8N2O4S/c1-18(39)37-14-16-38(17-15-37)24(40)19-10-12-25(13-11-19,43(41,42)23-8-6-22(29)7-9-23)20-2-4-21(5-3-20)26(30,27(31,32)33)28(34,35)36/h2-9,19H,10-17H2,1H3.
What are the key properties of 1-[4-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexanecarbonyl]piperazin-1-yl]ethanone?
1-[4-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexanecarbonyl]piperazin-1-yl]ethanone has a molecular weight of 640.59 g/mol, XLogP of 5.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-fluorophenyl)sulfonyl-4-[4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]cyclohexanecarbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 118218879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).