3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]prop-2-enoic acid

C15H16F3NO5S — CID 66681921

IUPAC3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]prop-2-enoic acid
SMILESO=C(O)C=CC1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C15H16F3NO5S/c16-15(17,18)24-12-2-4-13(5-3-12)25(22,23)19-9-7-11(8-10-19)1-6-14(20)21/h1-6,11H,7-10H2,(H,20,21)
InChIKeyAPDPWYSVBGYQAJ-UHFFFAOYSA-N
MW379.36 g/mol
LogP2.63
Rot. Bonds5

About 3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]prop-2-enoic acid

3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]prop-2-enoic acid (PubChem CID 66681921) has the molecular formula C15H16F3NO5S and a molecular weight of 379.36 g/mol. Its IUPAC name is 3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]prop-2-enoic acid
PubChem CID66681921
Molecular FormulaC15H16F3NO5S
Molecular Weight379.36 g/mol
Exact Mass379.07
IUPAC Name3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]prop-2-enoic acid
SMILESO=C(O)C=CC1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C15H16F3NO5S/c16-15(17,18)24-12-2-4-13(5-3-12)25(22,23)19-9-7-11(8-10-19)1-6-14(20)21/h1-6,11H,7-10H2,(H,20,21)
InChIKeyAPDPWYSVBGYQAJ-UHFFFAOYSA-N
XLogP2.63
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.36
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-1-cyclopropyl-3-methyl-4-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]but-3-en-2-one
CID 58065337
(3S,4R)-4-hydroxy-1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 135089574
[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-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-4-ium
CID 2079401
4-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]morpholine
CID 118314272
(Z)-1-cyclopropyl-4-methoxy-4-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]but-3-en-2-one
CID 58065358
pyridin-4-yl-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]methanone
CID 4875578
1-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxypentan-2-one
CID 58235378
cyclopropyl-[2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazine-1-carbonyl]pyrrolidin-1-yl]methanone
CID 55631115
3-phenyl-5-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-1,2,4-oxadiazole
CID 24731349
1-(4-methoxyphenyl)-3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]oxyurea
CID 87275451

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]prop-2-enoic acid?
The IUPAC name of 3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]prop-2-enoic acid (CID 66681921) is 3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]prop-2-enoic acid?
The canonical SMILES for 3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]prop-2-enoic acid is O=C(O)C=CC1CCN(S(=O)(=O)c2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of 3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]prop-2-enoic acid?
The InChIKey is APDPWYSVBGYQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3NO5S/c16-15(17,18)24-12-2-4-13(5-3-12)25(22,23)19-9-7-11(8-10-19)1-6-14(20)21/h1-6,11H,7-10H2,(H,20,21).
What are the key properties of 3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]prop-2-enoic acid?
3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]prop-2-enoic acid has a molecular weight of 379.36 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]prop-2-enoic acid is sourced from PubChem (CID 66681921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).