1-[4-(diethylamino)phenyl]-2-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylpiperidin-1-yl]ethanone

C30H33F3N2O4S — CID 24730960

IUPAC1-[4-(diethylamino)phenyl]-2-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylpiperidin-1-yl]ethanone
SMILESCCN(CC)c1ccc(C(=O)CN2CCC(S(=O)(=O)c3ccc(-c4ccc(OC(F)(F)F)cc4)cc3)CC2)cc1
InChIInChI=1S/C30H33F3N2O4S/c1-3-35(4-2)25-11-5-24(6-12-25)29(36)21-34-19-17-28(18-20-34)40(37,38)27-15-9-23(10-16-27)22-7-13-26(14-8-22)39-30(31,32)33/h5-16,28H,3-4,17-21H2,1-2H3
InChIKeyZYDTZLPCCJUXLM-UHFFFAOYSA-N
MW574.67 g/mol
LogP6.22
Rot. Bonds10

About 1-[4-(diethylamino)phenyl]-2-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylpiperidin-1-yl]ethanone

1-[4-(diethylamino)phenyl]-2-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylpiperidin-1-yl]ethanone (PubChem CID 24730960) has the molecular formula C30H33F3N2O4S and a molecular weight of 574.67 g/mol. Its IUPAC name is 1-[4-(diethylamino)phenyl]-2-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(diethylamino)phenyl]-2-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylpiperidin-1-yl]ethanone
PubChem CID24730960
Molecular FormulaC30H33F3N2O4S
Molecular Weight574.67 g/mol
Exact Mass574.21
IUPAC Name1-[4-(diethylamino)phenyl]-2-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylpiperidin-1-yl]ethanone
SMILESCCN(CC)c1ccc(C(=O)CN2CCC(S(=O)(=O)c3ccc(-c4ccc(OC(F)(F)F)cc4)cc3)CC2)cc1
InChIInChI=1S/C30H33F3N2O4S/c1-3-35(4-2)25-11-5-24(6-12-25)29(36)21-34-19-17-28(18-20-34)40(37,38)27-15-9-23(10-16-27)22-7-13-26(14-8-22)39-30(31,32)33/h5-16,28H,3-4,17-21H2,1-2H3
InChIKeyZYDTZLPCCJUXLM-UHFFFAOYSA-N
XLogP6.22
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.67
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[4-(diethylamino)phenyl]-2-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylpiperidin-1-yl]ethanone with MolForge

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Related Compounds

1-(4-fluorophenyl)-2-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylpiperidin-1-yl]ethanone
CID 24730959
1-[4-(diethylamino)phenyl]-2-piperidin-1-ylethanone
CID 93193971
1-[4-(diethylamino)phenyl]-2-[4-[6-(2-fluoro-4-methylsulfonylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidin-1-yl]ethanone
CID 59856921
N-ethyl-N-[(1-methylpiperidin-4-yl)methyl]-4-(trifluoromethoxy)aniline
CID 59726238
[4-[2-(4-methylpiperazin-1-yl)acetyl]phenyl] trifluoromethanesulfonate
CID 170861800
quinolin-2-yl-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-1-yl]methanone
CID 53235176
N-(2-methylbutan-2-yl)-2-[4-[4-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]acetamide
CID 26626370
tert-butyl 4-[4-(4-methoxycarbonylphenyl)phenyl]sulfonylpiperidine-1-carboxylate
CID 139989206
[4-(2-methylpropylsulfonyl)piperidin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 90590063
N,N-diethyl-4-(trifluoromethylsulfonyl)aniline
CID 890760
4-[4-(trifluoromethoxy)phenyl]benzoate
CID 7016769
2-[4-(dimethylsulfamoyl)piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 34781907

Frequently Asked Questions

What is the IUPAC name of 1-[4-(diethylamino)phenyl]-2-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylpiperidin-1-yl]ethanone?
The IUPAC name of 1-[4-(diethylamino)phenyl]-2-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylpiperidin-1-yl]ethanone (CID 24730960) is 1-[4-(diethylamino)phenyl]-2-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylpiperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-(diethylamino)phenyl]-2-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylpiperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-(diethylamino)phenyl]-2-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylpiperidin-1-yl]ethanone is CCN(CC)c1ccc(C(=O)CN2CCC(S(=O)(=O)c3ccc(-c4ccc(OC(F)(F)F)cc4)cc3)CC2)cc1.
What is the InChIKey of 1-[4-(diethylamino)phenyl]-2-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylpiperidin-1-yl]ethanone?
The InChIKey is ZYDTZLPCCJUXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F3N2O4S/c1-3-35(4-2)25-11-5-24(6-12-25)29(36)21-34-19-17-28(18-20-34)40(37,38)27-15-9-23(10-16-27)22-7-13-26(14-8-22)39-30(31,32)33/h5-16,28H,3-4,17-21H2,1-2H3.
What are the key properties of 1-[4-(diethylamino)phenyl]-2-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylpiperidin-1-yl]ethanone?
1-[4-(diethylamino)phenyl]-2-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylpiperidin-1-yl]ethanone has a molecular weight of 574.67 g/mol, XLogP of 6.22, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(diethylamino)phenyl]-2-[4-[4-[4-(trifluoromethoxy)phenyl]phenyl]sulfonylpiperidin-1-yl]ethanone is sourced from PubChem (CID 24730960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).