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

C20H24F3NO5S — CID 58065358

IUPAC(Z)-1-cyclopropyl-4-methoxy-4-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]but-3-en-2-one
SMILESCO/C(=C\C(=O)CC1CC1)C1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C20H24F3NO5S/c1-28-19(13-16(25)12-14-2-3-14)15-8-10-24(11-9-15)30(26,27)18-6-4-17(5-7-18)29-20(21,22)23/h4-7,13-15H,2-3,8-12H2,1H3/b19-13-
InChIKeyLDFFNENEIYKGFM-UYRXBGFRSA-N
MW447.48 g/mol
LogP3.89
Rot. Bonds8

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

(Z)-1-cyclopropyl-4-methoxy-4-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]but-3-en-2-one (PubChem CID 58065358) has the molecular formula C20H24F3NO5S and a molecular weight of 447.48 g/mol. Its IUPAC name is (Z)-1-cyclopropyl-4-methoxy-4-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]but-3-en-2-one.

Molecular Properties

Compound Name(Z)-1-cyclopropyl-4-methoxy-4-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]but-3-en-2-one
PubChem CID58065358
Molecular FormulaC20H24F3NO5S
Molecular Weight447.48 g/mol
Exact Mass447.13
IUPAC Name(Z)-1-cyclopropyl-4-methoxy-4-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]but-3-en-2-one
SMILESCO/C(=C\C(=O)CC1CC1)C1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C20H24F3NO5S/c1-28-19(13-16(25)12-14-2-3-14)15-8-10-24(11-9-15)30(26,27)18-6-4-17(5-7-18)29-20(21,22)23/h4-7,13-15H,2-3,8-12H2,1H3/b19-13-
InChIKeyLDFFNENEIYKGFM-UYRXBGFRSA-N
XLogP3.89
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-3-methoxy-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]prop-2-enoate
CID 140660182
(E)-1-cyclopropyl-3-methyl-4-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]but-3-en-2-one
CID 58065337
[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methanol
CID 62373102
3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]prop-2-enoic acid
CID 66681921
N-pyrrolidin-1-yl-2-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-3-yl]acetamide
CID 24958593
1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxypentan-2-one
CID 58235378
1-(4-methoxyphenyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea
CID 87275451
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 737721
N-(2,2-dimethylpropyl)-1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxamide
CID 100799217
4-[(2-methylimidazol-1-yl)methyl]-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine
CID 90494818
N-[[1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]methyl]ethenesulfonamide
CID 146210433
(3S,4R)-4-hydroxy-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 135089574

Frequently Asked Questions

What is the IUPAC name of (Z)-1-cyclopropyl-4-methoxy-4-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]but-3-en-2-one?
The IUPAC name of (Z)-1-cyclopropyl-4-methoxy-4-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]but-3-en-2-one (CID 58065358) is (Z)-1-cyclopropyl-4-methoxy-4-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]but-3-en-2-one.
What is the SMILES notation for (Z)-1-cyclopropyl-4-methoxy-4-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]but-3-en-2-one?
The canonical SMILES for (Z)-1-cyclopropyl-4-methoxy-4-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]but-3-en-2-one is CO/C(=C\C(=O)CC1CC1)C1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of (Z)-1-cyclopropyl-4-methoxy-4-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]but-3-en-2-one?
The InChIKey is LDFFNENEIYKGFM-UYRXBGFRSA-N. The full InChI is InChI=1S/C20H24F3NO5S/c1-28-19(13-16(25)12-14-2-3-14)15-8-10-24(11-9-15)30(26,27)18-6-4-17(5-7-18)29-20(21,22)23/h4-7,13-15H,2-3,8-12H2,1H3/b19-13-.
What are the key properties of (Z)-1-cyclopropyl-4-methoxy-4-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]but-3-en-2-one?
(Z)-1-cyclopropyl-4-methoxy-4-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]but-3-en-2-one has a molecular weight of 447.48 g/mol, XLogP of 3.89, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-cyclopropyl-4-methoxy-4-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]but-3-en-2-one is sourced from PubChem (CID 58065358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).