(E)-1-cyclopropyl-3-methyl-4-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]but-3-en-2-one

C20H24F3NO4S — CID 58065337

IUPAC(E)-1-cyclopropyl-3-methyl-4-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]but-3-en-2-one
SMILESC/C(=C\C1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)C(=O)CC1CC1
InChIInChI=1S/C20H24F3NO4S/c1-14(19(25)13-15-2-3-15)12-16-8-10-24(11-9-16)29(26,27)18-6-4-17(5-7-18)28-20(21,22)23/h4-7,12,15-16H,2-3,8-11,13H2,1H3/b14-12+
InChIKeyWBSVKOPQPNJCBM-WYMLVPIESA-N
MW431.48 g/mol
LogP4.30
Rot. Bonds7

About (E)-1-cyclopropyl-3-methyl-4-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]but-3-en-2-one

(E)-1-cyclopropyl-3-methyl-4-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]but-3-en-2-one (PubChem CID 58065337) has the molecular formula C20H24F3NO4S and a molecular weight of 431.48 g/mol. Its IUPAC name is (E)-1-cyclopropyl-3-methyl-4-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-1-cyclopropyl-3-methyl-4-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]but-3-en-2-one
PubChem CID58065337
Molecular FormulaC20H24F3NO4S
Molecular Weight431.48 g/mol
Exact Mass431.14
IUPAC Name(E)-1-cyclopropyl-3-methyl-4-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]but-3-en-2-one
SMILESC/C(=C\C1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)C(=O)CC1CC1
InChIInChI=1S/C20H24F3NO4S/c1-14(19(25)13-15-2-3-15)12-16-8-10-24(11-9-16)29(26,27)18-6-4-17(5-7-18)28-20(21,22)23/h4-7,12,15-16H,2-3,8-11,13H2,1H3/b14-12+
InChIKeyWBSVKOPQPNJCBM-WYMLVPIESA-N
XLogP4.30
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.48
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-1-cyclopropyl-4-methoxy-4-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]but-3-en-2-one
CID 58065358
3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]prop-2-enoic acid
CID 66681921
[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanol
CID 62373102
ethyl (Z)-3-methoxy-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]prop-2-enoate
CID 140660182
1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxypentan-2-one
CID 58235378
4-[(2-methylimidazol-1-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine
CID 90494818
(3S,4R)-4-hydroxy-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 135089574
N-[(3R)-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]acetamide
CID 26412918
N-pyrrolidin-1-yl-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]acetamide
CID 24958593
1-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-4-ium
CID 2079401
4-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]morpholine
CID 118314272
N-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210433

Frequently Asked Questions

What is the IUPAC name of (E)-1-cyclopropyl-3-methyl-4-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]but-3-en-2-one?
The IUPAC name of (E)-1-cyclopropyl-3-methyl-4-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]but-3-en-2-one (CID 58065337) is (E)-1-cyclopropyl-3-methyl-4-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]but-3-en-2-one.
What is the SMILES notation for (E)-1-cyclopropyl-3-methyl-4-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]but-3-en-2-one?
The canonical SMILES for (E)-1-cyclopropyl-3-methyl-4-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]but-3-en-2-one is C/C(=C\C1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1)C(=O)CC1CC1.
What is the InChIKey of (E)-1-cyclopropyl-3-methyl-4-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]but-3-en-2-one?
The InChIKey is WBSVKOPQPNJCBM-WYMLVPIESA-N. The full InChI is InChI=1S/C20H24F3NO4S/c1-14(19(25)13-15-2-3-15)12-16-8-10-24(11-9-16)29(26,27)18-6-4-17(5-7-18)28-20(21,22)23/h4-7,12,15-16H,2-3,8-11,13H2,1H3/b14-12+.
What are the key properties of (E)-1-cyclopropyl-3-methyl-4-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]but-3-en-2-one?
(E)-1-cyclopropyl-3-methyl-4-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]but-3-en-2-one has a molecular weight of 431.48 g/mol, XLogP of 4.30, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyclopropyl-3-methyl-4-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]but-3-en-2-one is sourced from PubChem (CID 58065337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).