[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] N-isoquinolin-3-ylcarbamate

C22H19F3N4O4S — CID 87367477

IUPAC[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] N-isoquinolin-3-ylcarbamate
SMILESO=C(Nc1cc2ccccc2cn1)ON=C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H19F3N4O4S/c23-22(24,25)17-6-3-7-19(13-17)34(31,32)29-10-8-18(9-11-29)28-33-21(30)27-20-12-15-4-1-2-5-16(15)14-26-20/h1-7,12-14H,8-11H2,(H,26,27,30)
InChIKeyMUFFJXLRPKMXFO-UHFFFAOYSA-N
MW492.48 g/mol
LogP4.64
Rot. Bonds4

About [[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] N-isoquinolin-3-ylcarbamate

[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] N-isoquinolin-3-ylcarbamate (PubChem CID 87367477) has the molecular formula C22H19F3N4O4S and a molecular weight of 492.48 g/mol. Its IUPAC name is [[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] N-isoquinolin-3-ylcarbamate.

Molecular Properties

Compound Name[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] N-isoquinolin-3-ylcarbamate
PubChem CID87367477
Molecular FormulaC22H19F3N4O4S
Molecular Weight492.48 g/mol
Exact Mass492.11
IUPAC Name[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] N-isoquinolin-3-ylcarbamate
SMILESO=C(Nc1cc2ccccc2cn1)ON=C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C22H19F3N4O4S/c23-22(24,25)17-6-3-7-19(13-17)34(31,32)29-10-8-18(9-11-29)28-33-21(30)27-20-12-15-4-1-2-5-16(15)14-26-20/h1-7,12-14H,8-11H2,(H,26,27,30)
InChIKeyMUFFJXLRPKMXFO-UHFFFAOYSA-N
XLogP4.64
TPSA100.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] N-(3-fluorophenyl)carbamate
CID 87366938
[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] 2-(1,3-thiazol-2-yl)acetate
CID 58378580
2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetic acid
CID 86656254
N-cyclohexyl-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetamide
CID 25123572
N',N'-dimethyl-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetohydrazide
CID 25126578
N-(4-chlorophenyl)-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetamide
CID 25125238
N-(1-hydroxypropan-2-yl)-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetamide
CID 25125239
2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxy-N-(2,4,4-trimethylpentan-2-yl)acetamide
CID 58378616
N-(2-methoxyethyl)-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetamide
CID 25126240
N-(5-methylhexan-2-yl)-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetamide
CID 25126905
1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-one
CID 10709847
4-cyclopropylidene-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine
CID 121187233

Frequently Asked Questions

What is the IUPAC name of [[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] N-isoquinolin-3-ylcarbamate?
The IUPAC name of [[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] N-isoquinolin-3-ylcarbamate (CID 87367477) is [[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] N-isoquinolin-3-ylcarbamate.
What is the SMILES notation for [[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] N-isoquinolin-3-ylcarbamate?
The canonical SMILES for [[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] N-isoquinolin-3-ylcarbamate is O=C(Nc1cc2ccccc2cn1)ON=C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] N-isoquinolin-3-ylcarbamate?
The InChIKey is MUFFJXLRPKMXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O4S/c23-22(24,25)17-6-3-7-19(13-17)34(31,32)29-10-8-18(9-11-29)28-33-21(30)27-20-12-15-4-1-2-5-16(15)14-26-20/h1-7,12-14H,8-11H2,(H,26,27,30).
What are the key properties of [[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] N-isoquinolin-3-ylcarbamate?
[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] N-isoquinolin-3-ylcarbamate has a molecular weight of 492.48 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] N-isoquinolin-3-ylcarbamate is sourced from PubChem (CID 87367477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).