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

C20H19F3N2O5S — CID 58065322

IUPACN-phenoxy-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide
SMILESO=C(C=C1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)NOc1ccccc1
InChIInChI=1S/C20H19F3N2O5S/c21-20(22,23)29-16-6-8-18(9-7-16)31(27,28)25-12-10-15(11-13-25)14-19(26)24-30-17-4-2-1-3-5-17/h1-9,14H,10-13H2,(H,24,26)
InChIKeyVPTUBHKKTGYWIP-UHFFFAOYSA-N
MW456.44 g/mol
LogP3.41
Rot. Bonds6

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

N-phenoxy-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide (PubChem CID 58065322) has the molecular formula C20H19F3N2O5S and a molecular weight of 456.44 g/mol. Its IUPAC name is N-phenoxy-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide.

Molecular Properties

Compound NameN-phenoxy-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide
PubChem CID58065322
Molecular FormulaC20H19F3N2O5S
Molecular Weight456.44 g/mol
Exact Mass456.10
IUPAC NameN-phenoxy-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide
SMILESO=C(C=C1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)NOc1ccccc1
InChIInChI=1S/C20H19F3N2O5S/c21-20(22,23)29-16-6-8-18(9-7-16)31(27,28)25-12-10-15(11-13-25)14-19(26)24-30-17-4-2-1-3-5-17/h1-9,14H,10-13H2,(H,24,26)
InChIKeyVPTUBHKKTGYWIP-UHFFFAOYSA-N
XLogP3.41
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.44
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-phenoxy-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide?
The IUPAC name of N-phenoxy-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide (CID 58065322) is N-phenoxy-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide.
What is the SMILES notation for N-phenoxy-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide?
The canonical SMILES for N-phenoxy-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide is O=C(C=C1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)NOc1ccccc1.
What is the InChIKey of N-phenoxy-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide?
The InChIKey is VPTUBHKKTGYWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O5S/c21-20(22,23)29-16-6-8-18(9-7-16)31(27,28)25-12-10-15(11-13-25)14-19(26)24-30-17-4-2-1-3-5-17/h1-9,14H,10-13H2,(H,24,26).
What are the key properties of N-phenoxy-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide?
N-phenoxy-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide has a molecular weight of 456.44 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenoxy-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide is sourced from PubChem (CID 58065322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).