[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] N-(3-fluorophenyl)carbamate

C19H17F4N3O4S — CID 87366938

IUPAC[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] N-(3-fluorophenyl)carbamate
SMILESO=C(Nc1cccc(F)c1)ON=C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H17F4N3O4S/c20-14-4-2-5-16(12-14)24-18(27)30-25-15-7-9-26(10-8-15)31(28,29)17-6-1-3-13(11-17)19(21,22)23/h1-6,11-12H,7-10H2,(H,24,27)
InChIKeyZVKZNIDJDMJJNN-UHFFFAOYSA-N
MW459.42 g/mol
LogP4.23
Rot. Bonds4

About [[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] N-(3-fluorophenyl)carbamate

[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] N-(3-fluorophenyl)carbamate (PubChem CID 87366938) has the molecular formula C19H17F4N3O4S and a molecular weight of 459.42 g/mol. Its IUPAC name is [[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] N-(3-fluorophenyl)carbamate.

Molecular Properties

Compound Name[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] N-(3-fluorophenyl)carbamate
PubChem CID87366938
Molecular FormulaC19H17F4N3O4S
Molecular Weight459.42 g/mol
Exact Mass459.09
IUPAC Name[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] N-(3-fluorophenyl)carbamate
SMILESO=C(Nc1cccc(F)c1)ON=C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C19H17F4N3O4S/c20-14-4-2-5-16(12-14)24-18(27)30-25-15-7-9-26(10-8-15)31(28,29)17-6-1-3-13(11-17)19(21,22)23/h1-6,11-12H,7-10H2,(H,24,27)
InChIKeyZVKZNIDJDMJJNN-UHFFFAOYSA-N
XLogP4.23
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.42
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-isoquinolin-3-ylcarbamate
CID 87367477
N-[(3-fluorophenyl)methyl]-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetamide
CID 25125236
2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetic acid
CID 86656254
N-(4-chlorophenyl)-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetamide
CID 25125238
[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] 2-(1,3-thiazol-2-yl)acetate
CID 58378580
N',N'-dimethyl-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetohydrazide
CID 25126578
N-(1-hydroxypropan-2-yl)-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetamide
CID 25125239
N-cyclohexyl-2-[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino]oxyacetamide
CID 25123572
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

Frequently Asked Questions

What is the IUPAC name of [[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] N-(3-fluorophenyl)carbamate?
The IUPAC name of [[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] N-(3-fluorophenyl)carbamate (CID 87366938) is [[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] N-(3-fluorophenyl)carbamate.
What is the SMILES notation for [[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] N-(3-fluorophenyl)carbamate?
The canonical SMILES for [[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] N-(3-fluorophenyl)carbamate is O=C(Nc1cccc(F)c1)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-(3-fluorophenyl)carbamate?
The InChIKey is ZVKZNIDJDMJJNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F4N3O4S/c20-14-4-2-5-16(12-14)24-18(27)30-25-15-7-9-26(10-8-15)31(28,29)17-6-1-3-13(11-17)19(21,22)23/h1-6,11-12H,7-10H2,(H,24,27).
What are the key properties of [[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] N-(3-fluorophenyl)carbamate?
[[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] N-(3-fluorophenyl)carbamate has a molecular weight of 459.42 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-ylidene]amino] N-(3-fluorophenyl)carbamate is sourced from PubChem (CID 87366938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).