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

C19H23F3N2O4S — CID 46917380

IUPACN-(2-cyclopropylethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide
SMILESO=C(C=C1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)NCCC1CC1
InChIInChI=1S/C19H23F3N2O4S/c20-19(21,22)28-16-3-5-17(6-4-16)29(26,27)24-11-8-15(9-12-24)13-18(25)23-10-7-14-1-2-14/h3-6,13-14H,1-2,7-12H2,(H,23,25)
InChIKeyPHPREVUGZIAJSD-UHFFFAOYSA-N
MW432.46 g/mol
LogP3.21
Rot. Bonds7

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

N-(2-cyclopropylethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide (PubChem CID 46917380) has the molecular formula C19H23F3N2O4S and a molecular weight of 432.46 g/mol. Its IUPAC name is N-(2-cyclopropylethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide.

Molecular Properties

Compound NameN-(2-cyclopropylethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide
PubChem CID46917380
Molecular FormulaC19H23F3N2O4S
Molecular Weight432.46 g/mol
Exact Mass432.13
IUPAC NameN-(2-cyclopropylethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide
SMILESO=C(C=C1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)NCCC1CC1
InChIInChI=1S/C19H23F3N2O4S/c20-19(21,22)28-16-3-5-17(6-4-16)29(26,27)24-11-8-15(9-12-24)13-18(25)23-10-7-14-1-2-14/h3-6,13-14H,1-2,7-12H2,(H,23,25)
InChIKeyPHPREVUGZIAJSD-UHFFFAOYSA-N
XLogP3.21
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 53.21
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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Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopropylethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide?
The IUPAC name of N-(2-cyclopropylethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide (CID 46917380) is N-(2-cyclopropylethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide.
What is the SMILES notation for N-(2-cyclopropylethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide?
The canonical SMILES for N-(2-cyclopropylethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide is O=C(C=C1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)NCCC1CC1.
What is the InChIKey of N-(2-cyclopropylethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide?
The InChIKey is PHPREVUGZIAJSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F3N2O4S/c20-19(21,22)28-16-3-5-17(6-4-16)29(26,27)24-11-8-15(9-12-24)13-18(25)23-10-7-14-1-2-14/h3-6,13-14H,1-2,7-12H2,(H,23,25).
What are the key properties of N-(2-cyclopropylethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide?
N-(2-cyclopropylethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide has a molecular weight of 432.46 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopropylethyl)-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-ylidene]acetamide is sourced from PubChem (CID 46917380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).