[3-(methylsulfinylmethyl)phenyl]-[3-[5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone

C18H20F3N3O2S — CID 75448815

IUPAC[3-(methylsulfinylmethyl)phenyl]-[3-[5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone
SMILESCS(=O)Cc1cccc(C(=O)N2CCCC(n3nccc3C(F)(F)F)C2)c1
InChIInChI=1S/C18H20F3N3O2S/c1-27(26)12-13-4-2-5-14(10-13)17(25)23-9-3-6-15(11-23)24-16(7-8-22-24)18(19,20)21/h2,4-5,7-8,10,15H,3,6,9,11-12H2,1H3
InChIKeyZTLVBHKFWOBYSA-UHFFFAOYSA-N
MW399.44 g/mol
LogP3.26
Rot. Bonds4

About [3-(methylsulfinylmethyl)phenyl]-[3-[5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone

[3-(methylsulfinylmethyl)phenyl]-[3-[5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone (PubChem CID 75448815) has the molecular formula C18H20F3N3O2S and a molecular weight of 399.44 g/mol. Its IUPAC name is [3-(methylsulfinylmethyl)phenyl]-[3-[5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(methylsulfinylmethyl)phenyl]-[3-[5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone
PubChem CID75448815
Molecular FormulaC18H20F3N3O2S
Molecular Weight399.44 g/mol
Exact Mass399.12
IUPAC Name[3-(methylsulfinylmethyl)phenyl]-[3-[5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone
SMILESCS(=O)Cc1cccc(C(=O)N2CCCC(n3nccc3C(F)(F)F)C2)c1
InChIInChI=1S/C18H20F3N3O2S/c1-27(26)12-13-4-2-5-14(10-13)17(25)23-9-3-6-15(11-23)24-16(7-8-22-24)18(19,20)21/h2,4-5,7-8,10,15H,3,6,9,11-12H2,1H3
InChIKeyZTLVBHKFWOBYSA-UHFFFAOYSA-N
XLogP3.26
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [3-(methylsulfinylmethyl)phenyl]-[3-[5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone with MolForge

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Related Compounds

(4-cyclopentylpiperazin-1-yl)-[3-(methylsulfinylmethyl)phenyl]methanone
CID 134020797
(2S)-1-[3-(methylsulfinylmethyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 119365189
[(2S)-2-ethylmorpholin-4-yl]-[3-[[(R)-methylsulfinyl]methyl]phenyl]methanone
CID 94014410
4-[3-(methylsulfinylmethyl)benzoyl]morpholine-2-carboxamide
CID 49418686
(3R)-3-[5-(trifluoromethyl)pyrazol-1-yl]-N-(3,4,5-trifluorophenyl)piperidine-1-carboxamide
CID 97260801
[3-(methylaminomethyl)piperidin-1-yl]-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone
CID 119398944
2-[3-[(3R)-3-(3,5-dimethylpyrazol-1-yl)piperidine-1-carbonyl]phenyl]acetonitrile
CID 95606726
[2-oxo-2-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethyl] 3-[[(S)-methylsulfinyl]methyl]benzoate
CID 97064696
[2-oxo-2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethyl] 3-[[(R)-methylsulfinyl]methyl]benzoate
CID 97064697
[(3R)-3-[(1R)-1-aminoethyl]piperidin-1-yl]-[3-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]methanone
CID 124592426
[1-[3-(methylsulfinylmethyl)benzoyl]piperidin-4-yl]-phenylmethanone
CID 18145982
1-cyclobutyl-5-(trifluoromethyl)pyrazole
CID 161495337

Frequently Asked Questions

What is the IUPAC name of [3-(methylsulfinylmethyl)phenyl]-[3-[5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone?
The IUPAC name of [3-(methylsulfinylmethyl)phenyl]-[3-[5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone (CID 75448815) is [3-(methylsulfinylmethyl)phenyl]-[3-[5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [3-(methylsulfinylmethyl)phenyl]-[3-[5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for [3-(methylsulfinylmethyl)phenyl]-[3-[5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone is CS(=O)Cc1cccc(C(=O)N2CCCC(n3nccc3C(F)(F)F)C2)c1.
What is the InChIKey of [3-(methylsulfinylmethyl)phenyl]-[3-[5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone?
The InChIKey is ZTLVBHKFWOBYSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3N3O2S/c1-27(26)12-13-4-2-5-14(10-13)17(25)23-9-3-6-15(11-23)24-16(7-8-22-24)18(19,20)21/h2,4-5,7-8,10,15H,3,6,9,11-12H2,1H3.
What are the key properties of [3-(methylsulfinylmethyl)phenyl]-[3-[5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone?
[3-(methylsulfinylmethyl)phenyl]-[3-[5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone has a molecular weight of 399.44 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylsulfinylmethyl)phenyl]-[3-[5-(trifluoromethyl)pyrazol-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 75448815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).