[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

C30H31F3N4O4S — CID 90936466

IUPAC[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
SMILESO=C(C1=CC2(CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)ON1)N1CCN(Cc2ccc3ccccc3c2)CC1
InChIInChI=1S/C30H31F3N4O4S/c31-30(32,33)25-6-3-7-26(19-25)42(39,40)37-12-10-29(11-13-37)20-27(34-41-29)28(38)36-16-14-35(15-17-36)21-22-8-9-23-4-1-2-5-24(23)18-22/h1-9,18-20,34H,10-17,21H2
InChIKeyJMYCQRHICGGLDD-UHFFFAOYSA-N
MW600.66 g/mol
LogP4.14
Rot. Bonds5

About [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

[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 (PubChem CID 90936466) has the molecular formula C30H31F3N4O4S and a molecular weight of 600.66 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID90936466
Molecular FormulaC30H31F3N4O4S
Molecular Weight600.66 g/mol
Exact Mass600.20
IUPAC Name[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
SMILESO=C(C1=CC2(CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)ON1)N1CCN(Cc2ccc3ccccc3c2)CC1
InChIInChI=1S/C30H31F3N4O4S/c31-30(32,33)25-6-3-7-26(19-25)42(39,40)37-12-10-29(11-13-37)20-27(34-41-29)28(38)36-16-14-35(15-17-36)21-22-8-9-23-4-1-2-5-24(23)18-22/h1-9,18-20,34H,10-17,21H2
InChIKeyJMYCQRHICGGLDD-UHFFFAOYSA-N
XLogP4.14
TPSA82.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.66
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [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 with MolForge

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Related Compounds

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
1-naphthalen-2-ylsulfonyl-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 17023784
naphthalen-1-yl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 26204474
1-(3-fluorophenyl)sulfonyl-4-(naphthalen-2-ylmethyl)piperazine
CID 6734618
4-[[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methyl]benzamide
CID 34686262
N-(1-pyridin-3-ylethyl)-8-[3-(trifluoromethyl)phenyl]sulfonyl-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
CID 91349384
1-[(4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine
CID 1342528
1-[(4-fluorophenyl)methyl]-4-naphthalen-2-ylsulfonylpiperazine;oxalic acid
CID 2902367
1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 166405977
2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]acetamide
CID 8748449
1-(2-chloroprop-2-enyl)-4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine
CID 78818186
(2,6-dimethoxyphenyl)-[4-(naphthalen-2-ylmethyl)piperazin-1-yl]methanone
CID 1126126

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is O=C(C1=CC2(CCN(S(=O)(=O)c3cccc(C(F)(F)F)c3)CC2)ON1)N1CCN(Cc2ccc3ccccc3c2)CC1.
What is the InChIKey of [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?
The InChIKey is JMYCQRHICGGLDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F3N4O4S/c31-30(32,33)25-6-3-7-26(19-25)42(39,40)37-12-10-29(11-13-37)20-27(34-41-29)28(38)36-16-14-35(15-17-36)21-22-8-9-23-4-1-2-5-24(23)18-22/h1-9,18-20,34H,10-17,21H2.
What are the key properties of [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?
[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 has a molecular weight of 600.66 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 90936466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).