4-piperidin-1-ylsulfonyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide

C23H23F3N2O4S — CID 90575908

IUPAC4-piperidin-1-ylsulfonyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide
SMILESO=C(NCC#CCOc1cccc(C(F)(F)F)c1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C23H23F3N2O4S/c24-23(25,26)19-7-6-8-20(17-19)32-16-5-2-13-27-22(29)18-9-11-21(12-10-18)33(30,31)28-14-3-1-4-15-28/h6-12,17H,1,3-4,13-16H2,(H,27,29)
InChIKeyCKBBFVRRFNGSIO-UHFFFAOYSA-N
MW480.51 g/mol
LogP3.69
Rot. Bonds6

About 4-piperidin-1-ylsulfonyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide

4-piperidin-1-ylsulfonyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide (PubChem CID 90575908) has the molecular formula C23H23F3N2O4S and a molecular weight of 480.51 g/mol. Its IUPAC name is 4-piperidin-1-ylsulfonyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide.

Molecular Properties

Compound Name4-piperidin-1-ylsulfonyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide
PubChem CID90575908
Molecular FormulaC23H23F3N2O4S
Molecular Weight480.51 g/mol
Exact Mass480.13
IUPAC Name4-piperidin-1-ylsulfonyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide
SMILESO=C(NCC#CCOc1cccc(C(F)(F)F)c1)c1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C23H23F3N2O4S/c24-23(25,26)19-7-6-8-20(17-19)32-16-5-2-13-27-22(29)18-9-11-21(12-10-18)33(30,31)28-14-3-1-4-15-28/h6-12,17H,1,3-4,13-16H2,(H,27,29)
InChIKeyCKBBFVRRFNGSIO-UHFFFAOYSA-N
XLogP3.69
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.51
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(3-bromophenoxy)but-2-ynyl]-4-piperidin-1-ylsulfonylbenzamide
CID 90576537
4-(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide
CID 90575873
3,5-bis(trifluoromethyl)-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide
CID 121131554
N-[4-(2-fluorophenoxy)but-2-ynyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 90574502
4-morpholin-4-ylsulfonyl-N-[2-[3-(trifluoromethyl)phenoxy]ethyl]benzamide
CID 30865968
4-(4-acetylpiperazin-1-yl)sulfonyl-N-[[3-(trifluoromethyl)phenyl]methyl]benzamide
CID 30490743
N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-2-[3-(trifluoromethyl)phenoxy]acetamide
CID 100758065
[4-(4-piperidin-1-ylsulfonylphenyl)sulfonylpiperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 154851904
N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]-3,5-bis(trifluoromethyl)benzamide
CID 108759301
3-piperidin-1-ylsulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 27052335
methyl 2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]acetate
CID 799852
2-phenoxy-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]acetamide
CID 90575880

Frequently Asked Questions

What is the IUPAC name of 4-piperidin-1-ylsulfonyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide?
The IUPAC name of 4-piperidin-1-ylsulfonyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide (CID 90575908) is 4-piperidin-1-ylsulfonyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide.
What is the SMILES notation for 4-piperidin-1-ylsulfonyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide?
The canonical SMILES for 4-piperidin-1-ylsulfonyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide is O=C(NCC#CCOc1cccc(C(F)(F)F)c1)c1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of 4-piperidin-1-ylsulfonyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide?
The InChIKey is CKBBFVRRFNGSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3N2O4S/c24-23(25,26)19-7-6-8-20(17-19)32-16-5-2-13-27-22(29)18-9-11-21(12-10-18)33(30,31)28-14-3-1-4-15-28/h6-12,17H,1,3-4,13-16H2,(H,27,29).
What are the key properties of 4-piperidin-1-ylsulfonyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide?
4-piperidin-1-ylsulfonyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide has a molecular weight of 480.51 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-piperidin-1-ylsulfonyl-N-[4-[3-(trifluoromethyl)phenoxy]but-2-ynyl]benzamide is sourced from PubChem (CID 90575908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).