8-thiophen-2-ylsulfonyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide

C24H27F3N4O4S2 — CID 90786144

IUPAC8-thiophen-2-ylsulfonyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESO=C(NC1CCN(Cc2ccc(C(F)(F)F)cc2)C1)C1=CC2(CCN(S(=O)(=O)c3cccs3)CC2)ON1
InChIInChI=1S/C24H27F3N4O4S2/c25-24(26,27)18-5-3-17(4-6-18)15-30-10-7-19(16-30)28-22(32)20-14-23(35-29-20)8-11-31(12-9-23)37(33,34)21-2-1-13-36-21/h1-6,13-14,19,29H,7-12,15-16H2,(H,28,32)
InChIKeyAVFRTTHVMKSESJ-UHFFFAOYSA-N
MW556.63 g/mol
LogP3.10
Rot. Bonds6

About 8-thiophen-2-ylsulfonyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide

8-thiophen-2-ylsulfonyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (PubChem CID 90786144) has the molecular formula C24H27F3N4O4S2 and a molecular weight of 556.63 g/mol. Its IUPAC name is 8-thiophen-2-ylsulfonyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.

Molecular Properties

Compound Name8-thiophen-2-ylsulfonyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
PubChem CID90786144
Molecular FormulaC24H27F3N4O4S2
Molecular Weight556.63 g/mol
Exact Mass556.14
IUPAC Name8-thiophen-2-ylsulfonyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide
SMILESO=C(NC1CCN(Cc2ccc(C(F)(F)F)cc2)C1)C1=CC2(CCN(S(=O)(=O)c3cccs3)CC2)ON1
InChIInChI=1S/C24H27F3N4O4S2/c25-24(26,27)18-5-3-17(4-6-18)15-30-10-7-19(16-30)28-22(32)20-14-23(35-29-20)8-11-31(12-9-23)37(33,34)21-2-1-13-36-21/h1-6,13-14,19,29H,7-12,15-16H2,(H,28,32)
InChIKeyAVFRTTHVMKSESJ-UHFFFAOYSA-N
XLogP3.10
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.63
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 8-thiophen-2-ylsulfonyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide with MolForge

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Related Compounds

N-(1-benzylpyrrolidin-3-yl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 24633039
4-fluoro-N-(1-thiophen-2-ylsulfonylpiperidin-4-yl)benzamide
CID 35400940
N-(1-benzylpiperidin-4-yl)-2-(1-thiophen-2-ylsulfonylpiperidin-4-yl)acetamide
CID 53031675
1-thiophen-2-ylsulfonyl-N-[2-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide
CID 26594377
1-amino-N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]cyclopentane-1-carboxamide
CID 119888114
3-amino-N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]benzamide
CID 119888128
N-(1-benzylpiperidin-4-yl)-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 2161690
2-methylsulfanyl-N-[(3R)-1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]acetamide
CID 96547753
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-(thiophen-2-ylsulfonylamino)benzamide
CID 24504177
2-phenyl-N-(1-thiophen-2-ylsulfonylpiperidin-4-yl)acetamide
CID 108560111
N-[(4-fluorophenyl)methyl]-4-methyl-1-thiophen-2-ylsulfonylpiperidine-4-carboxamide
CID 53070906
[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

Frequently Asked Questions

What is the IUPAC name of 8-thiophen-2-ylsulfonyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The IUPAC name of 8-thiophen-2-ylsulfonyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide (CID 90786144) is 8-thiophen-2-ylsulfonyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide.
What is the SMILES notation for 8-thiophen-2-ylsulfonyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The canonical SMILES for 8-thiophen-2-ylsulfonyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is O=C(NC1CCN(Cc2ccc(C(F)(F)F)cc2)C1)C1=CC2(CCN(S(=O)(=O)c3cccs3)CC2)ON1.
What is the InChIKey of 8-thiophen-2-ylsulfonyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
The InChIKey is AVFRTTHVMKSESJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O4S2/c25-24(26,27)18-5-3-17(4-6-18)15-30-10-7-19(16-30)28-22(32)20-14-23(35-29-20)8-11-31(12-9-23)37(33,34)21-2-1-13-36-21/h1-6,13-14,19,29H,7-12,15-16H2,(H,28,32).
What are the key properties of 8-thiophen-2-ylsulfonyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide?
8-thiophen-2-ylsulfonyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide has a molecular weight of 556.63 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-thiophen-2-ylsulfonyl-N-[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]-1-oxa-2,8-diazaspiro[4.5]dec-3-ene-3-carboxamide is sourced from PubChem (CID 90786144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).