(4-methylphenyl)-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methanone

C20H20F3NO4S — CID 55913562

IUPAC(4-methylphenyl)-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methanone
SMILESCc1ccc(C(=O)C2CCN(S(=O)(=O)c3cccc(OC(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C20H20F3NO4S/c1-14-5-7-15(8-6-14)19(25)16-9-11-24(12-10-16)29(26,27)18-4-2-3-17(13-18)28-20(21,22)23/h2-8,13,16H,9-12H2,1H3
InChIKeySWIGLPWHNIFPDP-UHFFFAOYSA-N
MW427.44 g/mol
LogP4.18
Rot. Bonds5

About (4-methylphenyl)-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methanone

(4-methylphenyl)-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methanone (PubChem CID 55913562) has the molecular formula C20H20F3NO4S and a molecular weight of 427.44 g/mol. Its IUPAC name is (4-methylphenyl)-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name(4-methylphenyl)-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methanone
PubChem CID55913562
Molecular FormulaC20H20F3NO4S
Molecular Weight427.44 g/mol
Exact Mass427.11
IUPAC Name(4-methylphenyl)-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methanone
SMILESCc1ccc(C(=O)C2CCN(S(=O)(=O)c3cccc(OC(F)(F)F)c3)CC2)cc1
InChIInChI=1S/C20H20F3NO4S/c1-14-5-7-15(8-6-14)19(25)16-9-11-24(12-10-16)29(26,27)18-4-2-3-17(13-18)28-20(21,22)23/h2-8,13,16H,9-12H2,1H3
InChIKeySWIGLPWHNIFPDP-UHFFFAOYSA-N
XLogP4.18
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-N-(4-methylphenyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 52851039
3-[4-(4-methylbenzoyl)piperidin-1-yl]sulfonylbenzoic acid
CID 6487028
N-[1-(4-methylphenyl)ethyl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 46673499
[1-(3-bromophenyl)sulfonylpiperidin-4-yl]-(4-methylphenyl)methanone
CID 55913947
[1-(3-chlorophenyl)sulfonylpiperidin-4-yl]-(4-methylphenyl)methanone
CID 110394188
N-(3,5-dimethylphenyl)-N-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 55917851
N-(5-methyl-2-pyridinyl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 32697328
N-[(2,4-dimethylphenyl)methyl]-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 55582473
[1-(3-methylphenyl)sulfonylpiperidin-4-yl]-phenylmethanone
CID 110394034
1-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carbonyl]piperidine-4-carboxamide
CID 31937683
N-(5-methyl-1,2-oxazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 32896788
N-(2-tert-butyl-5-methylpyrazol-3-yl)-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidine-4-carboxamide
CID 55796204

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methanone?
The IUPAC name of (4-methylphenyl)-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methanone (CID 55913562) is (4-methylphenyl)-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methanone.
What is the SMILES notation for (4-methylphenyl)-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methanone?
The canonical SMILES for (4-methylphenyl)-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methanone is Cc1ccc(C(=O)C2CCN(S(=O)(=O)c3cccc(OC(F)(F)F)c3)CC2)cc1.
What is the InChIKey of (4-methylphenyl)-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methanone?
The InChIKey is SWIGLPWHNIFPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO4S/c1-14-5-7-15(8-6-14)19(25)16-9-11-24(12-10-16)29(26,27)18-4-2-3-17(13-18)28-20(21,22)23/h2-8,13,16H,9-12H2,1H3.
What are the key properties of (4-methylphenyl)-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methanone?
(4-methylphenyl)-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methanone has a molecular weight of 427.44 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[1-[3-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]methanone is sourced from PubChem (CID 55913562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).