N-benzyl-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide

C21H21F3N2O4S — CID 46917305

IUPACN-benzyl-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide
SMILESO=C(C=C1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)NCc1ccccc1
InChIInChI=1S/C21H21F3N2O4S/c22-21(23,24)30-18-6-8-19(9-7-18)31(28,29)26-12-10-16(11-13-26)14-20(27)25-15-17-4-2-1-3-5-17/h1-9,14H,10-13,15H2,(H,25,27)
InChIKeyQLPZULIHIOZTOM-UHFFFAOYSA-N
MW454.47 g/mol
LogP3.61
Rot. Bonds6

About N-benzyl-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide

N-benzyl-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide (PubChem CID 46917305) has the molecular formula C21H21F3N2O4S and a molecular weight of 454.47 g/mol. Its IUPAC name is N-benzyl-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide
PubChem CID46917305
Molecular FormulaC21H21F3N2O4S
Molecular Weight454.47 g/mol
Exact Mass454.12
IUPAC NameN-benzyl-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide
SMILESO=C(C=C1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)NCc1ccccc1
InChIInChI=1S/C21H21F3N2O4S/c22-21(23,24)30-18-6-8-19(9-7-18)31(28,29)26-12-10-16(11-13-26)14-20(27)25-15-17-4-2-1-3-5-17/h1-9,14H,10-13,15H2,(H,25,27)
InChIKeyQLPZULIHIOZTOM-UHFFFAOYSA-N
XLogP3.61
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 25208886
CID 25208886
CID 890682
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CID 10076625
CID 10076625
CID 1359124
CID 1359124
CID 17585900
CID 17585900
CID 44390714
CID 44390714
CID 1077703
CID 1077703
CID 1088308
CID 1088308
CID 1088524
CID 1088524
CID 1252432
CID 1252432
CID 1327541
CID 1327541
CID 2241780
CID 2241780

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide?
The IUPAC name of N-benzyl-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide (CID 46917305) is N-benzyl-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide.
What is the SMILES notation for N-benzyl-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide?
The canonical SMILES for N-benzyl-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide is O=C(C=C1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide?
The InChIKey is QLPZULIHIOZTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N2O4S/c22-21(23,24)30-18-6-8-19(9-7-18)31(28,29)26-12-10-16(11-13-26)14-20(27)25-15-17-4-2-1-3-5-17/h1-9,14H,10-13,15H2,(H,25,27).
What are the key properties of N-benzyl-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide?
N-benzyl-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide has a molecular weight of 454.47 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide is sourced from PubChem (CID 46917305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).