azepan-1-yl-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanone

C19H25F3N2O3S — CID 26500737

IUPACazepan-1-yl-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanone
SMILESO=C(C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)N1CCCCCC1
InChIInChI=1S/C19H25F3N2O3S/c20-19(21,22)16-6-5-7-17(14-16)28(26,27)24-12-8-15(9-13-24)18(25)23-10-3-1-2-4-11-23/h5-7,14-15H,1-4,8-13H2
InChIKeyTULJGOKBMFIVOB-UHFFFAOYSA-N
MW418.48 g/mol
LogP3.51
Rot. Bonds3

About azepan-1-yl-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanone

azepan-1-yl-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanone (PubChem CID 26500737) has the molecular formula C19H25F3N2O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is azepan-1-yl-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanone
PubChem CID26500737
Molecular FormulaC19H25F3N2O3S
Molecular Weight418.48 g/mol
Exact Mass418.15
IUPAC Nameazepan-1-yl-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanone
SMILESO=C(C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)N1CCCCCC1
InChIInChI=1S/C19H25F3N2O3S/c20-19(21,22)16-6-5-7-17(14-16)28(26,27)24-12-8-15(9-13-24)18(25)23-10-3-1-2-4-11-23/h5-7,14-15H,1-4,8-13H2
InChIKeyTULJGOKBMFIVOB-UHFFFAOYSA-N
XLogP3.51
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze azepan-1-yl-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanone 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

cyclopropyl-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 8925087
(4-pyridin-2-ylpiperazin-1-yl)-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanone
CID 112790807
1-cyclohexyl-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]urea
CID 25069817
N-(4-methylphenyl)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 18281480
(2R)-1-pyrrolidin-1-yl-2-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-ium-1-yl]propan-1-one
CID 8512627
1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-3-carboxylic acid
CID 3463250
N-pentan-3-yl-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidine-4-carboxamide
CID 9113986
1-phenyl-4-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazine-1-carbonyl]pyrrolidin-2-one
CID 46687087
[4-(2-fluorophenyl)piperazin-1-yl]-[(3R)-1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-3-yl]methanone
CID 1445943
[(1R,2S)-2-nitrocyclopropyl]-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]methanone
CID 51950856
azepan-1-yl-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-yl]methanone
CID 30855869
1-[4-[3-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 166405977

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanone (CID 26500737) is azepan-1-yl-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanone is O=C(C1CCN(S(=O)(=O)c2cccc(C(F)(F)F)c2)CC1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanone?
The InChIKey is TULJGOKBMFIVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F3N2O3S/c20-19(21,22)16-6-5-7-17(14-16)28(26,27)24-12-8-15(9-13-24)18(25)23-10-3-1-2-4-11-23/h5-7,14-15H,1-4,8-13H2.
What are the key properties of azepan-1-yl-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanone?
azepan-1-yl-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanone has a molecular weight of 418.48 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanone is sourced from PubChem (CID 26500737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).