2-(3,4-difluorophenyl)-1-[4-[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazin-1-yl]ethanone

C27H27F5N4O5S — CID 91550638

IUPAC2-(3,4-difluorophenyl)-1-[4-[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazin-1-yl]ethanone
SMILESO=C(Cc1ccc(F)c(F)c1)N1CCN(C(=O)C2=CC3(CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)ON2)CC1
InChIInChI=1S/C27H27F5N4O5S/c28-21-5-4-18(14-22(21)29)15-24(37)34-10-12-35(13-11-34)25(38)23-17-26(41-33-23)6-8-36(9-7-26)42(39,40)20-3-1-2-19(16-20)27(30,31)32/h1-5,14,16-17,33H,6-13,15H2
InChIKeyXAHWIRRGWMMUAH-UHFFFAOYSA-N
MW614.59 g/mol
LogP2.84
Rot. Bonds5

About 2-(3,4-difluorophenyl)-1-[4-[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazin-1-yl]ethanone

2-(3,4-difluorophenyl)-1-[4-[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazin-1-yl]ethanone (PubChem CID 91550638) has the molecular formula C27H27F5N4O5S and a molecular weight of 614.59 g/mol. Its IUPAC name is 2-(3,4-difluorophenyl)-1-[4-[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-difluorophenyl)-1-[4-[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazin-1-yl]ethanone
PubChem CID91550638
Molecular FormulaC27H27F5N4O5S
Molecular Weight614.59 g/mol
Exact Mass614.16
IUPAC Name2-(3,4-difluorophenyl)-1-[4-[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazin-1-yl]ethanone
SMILESO=C(Cc1ccc(F)c(F)c1)N1CCN(C(=O)C2=CC3(CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)ON2)CC1
InChIInChI=1S/C27H27F5N4O5S/c28-21-5-4-18(14-22(21)29)15-24(37)34-10-12-35(13-11-34)25(38)23-17-26(41-33-23)6-8-36(9-7-26)42(39,40)20-3-1-2-19(16-20)27(30,31)32/h1-5,14,16-17,33H,6-13,15H2
InChIKeyXAHWIRRGWMMUAH-UHFFFAOYSA-N
XLogP2.84
TPSA99.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.59
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(3,4-difluorophenyl)-1-[4-[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

[4-(naphthalen-2-ylmethyl)piperazin-1-yl]-[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone
CID 90936466
N-(1-pyridin-3-ylethyl)-8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91349384
8-(3-chloro-4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxylic acid
CID 91119214
2-(2-chlorophenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 52897146
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
CID 2674472
2-(2-methoxyphenyl)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 2664294
(4-cycloheptylpiperazin-1-yl)-[8-(4-fluorophenyl)sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-en-3-yl]methanone
CID 91451185
N-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethyl]-2-phenylacetamide
CID 17487848
2-(3-chloro-4-fluorophenoxy)-1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]ethanone
CID 55558781
[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methanone
CID 17491081
1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 166405977
1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]pentan-1-one
CID 78780067

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-difluorophenyl)-1-[4-[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(3,4-difluorophenyl)-1-[4-[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazin-1-yl]ethanone (CID 91550638) is 2-(3,4-difluorophenyl)-1-[4-[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-difluorophenyl)-1-[4-[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-difluorophenyl)-1-[4-[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazin-1-yl]ethanone is O=C(Cc1ccc(F)c(F)c1)N1CCN(C(=O)C2=CC3(CCN(S(=O)(=O)c4cccc(C(F)(F)F)c4)CC3)ON2)CC1.
What is the InChIKey of 2-(3,4-difluorophenyl)-1-[4-[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is XAHWIRRGWMMUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F5N4O5S/c28-21-5-4-18(14-22(21)29)15-24(37)34-10-12-35(13-11-34)25(38)23-17-26(41-33-23)6-8-36(9-7-26)42(39,40)20-3-1-2-19(16-20)27(30,31)32/h1-5,14,16-17,33H,6-13,15H2.
What are the key properties of 2-(3,4-difluorophenyl)-1-[4-[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazin-1-yl]ethanone?
2-(3,4-difluorophenyl)-1-[4-[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 614.59 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-difluorophenyl)-1-[4-[8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 91550638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).