[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

C21H22F3NO2S — CID 71800926

IUPAC[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESCOc1ccc(SCC2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C21H22F3NO2S/c1-27-16-6-8-17(9-7-16)28-14-15-10-12-25(13-11-15)20(26)18-4-2-3-5-19(18)21(22,23)24/h2-9,15H,10-14H2,1H3
InChIKeyNCZSAIIYEMVZOZ-UHFFFAOYSA-N
MW409.47 g/mol
LogP5.36
Rot. Bonds5

About [4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (PubChem CID 71800926) has the molecular formula C21H22F3NO2S and a molecular weight of 409.47 g/mol. Its IUPAC name is [4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
PubChem CID71800926
Molecular FormulaC21H22F3NO2S
Molecular Weight409.47 g/mol
Exact Mass409.13
IUPAC Name[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
SMILESCOc1ccc(SCC2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)cc1
InChIInChI=1S/C21H22F3NO2S/c1-27-16-6-8-17(9-7-16)28-14-15-10-12-25(13-11-15)20(26)18-4-2-3-5-19(18)21(22,23)24/h2-9,15H,10-14H2,1H3
InChIKeyNCZSAIIYEMVZOZ-UHFFFAOYSA-N
XLogP5.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.47
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The IUPAC name of [4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone (CID 71800926) is [4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for [4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for [4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is COc1ccc(SCC2CCN(C(=O)c3ccccc3C(F)(F)F)CC2)cc1.
What is the InChIKey of [4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
The InChIKey is NCZSAIIYEMVZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO2S/c1-27-16-6-8-17(9-7-16)28-14-15-10-12-25(13-11-15)20(26)18-4-2-3-5-19(18)21(22,23)24/h2-9,15H,10-14H2,1H3.
What are the key properties of [4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone?
[4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone has a molecular weight of 409.47 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-methoxyphenyl)sulfanylmethyl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 71800926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).