1-[4-(piperidine-1-carbonyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone

C20H25F3N2O2S — CID 86975378

IUPAC1-[4-(piperidine-1-carbonyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone
SMILESO=C(CSc1cccc(C(F)(F)F)c1)N1CCC(C(=O)N2CCCCC2)CC1
InChIInChI=1S/C20H25F3N2O2S/c21-20(22,23)16-5-4-6-17(13-16)28-14-18(26)24-11-7-15(8-12-24)19(27)25-9-2-1-3-10-25/h4-6,13,15H,1-3,7-12,14H2
InChIKeyUNWMDDALHAYOSH-UHFFFAOYSA-N
MW414.49 g/mol
LogP4.05
Rot. Bonds4

About 1-[4-(piperidine-1-carbonyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone

1-[4-(piperidine-1-carbonyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone (PubChem CID 86975378) has the molecular formula C20H25F3N2O2S and a molecular weight of 414.49 g/mol. Its IUPAC name is 1-[4-(piperidine-1-carbonyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone.

Molecular Properties

Compound Name1-[4-(piperidine-1-carbonyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone
PubChem CID86975378
Molecular FormulaC20H25F3N2O2S
Molecular Weight414.49 g/mol
Exact Mass414.16
IUPAC Name1-[4-(piperidine-1-carbonyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone
SMILESO=C(CSc1cccc(C(F)(F)F)c1)N1CCC(C(=O)N2CCCCC2)CC1
InChIInChI=1S/C20H25F3N2O2S/c21-20(22,23)16-5-4-6-17(13-16)28-14-18(26)24-11-7-15(8-12-24)19(27)25-9-2-1-3-10-25/h4-6,13,15H,1-3,7-12,14H2
InChIKeyUNWMDDALHAYOSH-UHFFFAOYSA-N
XLogP4.05
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-cyclohexyloxypiperidin-1-yl)-2-[3-(trifluoromethyl)phenyl]sulfanylethanone
CID 86873754
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride
CID 119593171
1-[2-(aminomethyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone;hydrochloride
CID 119466567
azepan-1-yl-[1-[2-[3-(trifluoromethyl)anilino]benzoyl]piperidin-4-yl]methanone
CID 55407549
azepan-1-yl-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanone
CID 26500737
cyclohexyl-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329676
pyrrolidin-1-yl-[1-[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]piperidin-4-yl]methanone
CID 25448752
piperidin-1-yl-[1-[4-[3-(trifluoromethyl)phenyl]oxane-4-carbonyl]piperidin-4-yl]methanone
CID 55997592
(5R)-5-(azepane-1-carbonyl)-1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-2-one
CID 42593464
2-(3-acetylphenyl)sulfanyl-1-(azepan-1-yl)ethanone
CID 64663107
azepan-1-yl-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]methanone
CID 55408385
1-(2-methylpiperazin-1-yl)-2-[3-(trifluoromethyl)phenyl]sulfanylethanone
CID 119470392

Frequently Asked Questions

What is the IUPAC name of 1-[4-(piperidine-1-carbonyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone?
The IUPAC name of 1-[4-(piperidine-1-carbonyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone (CID 86975378) is 1-[4-(piperidine-1-carbonyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone.
What is the SMILES notation for 1-[4-(piperidine-1-carbonyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone?
The canonical SMILES for 1-[4-(piperidine-1-carbonyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone is O=C(CSc1cccc(C(F)(F)F)c1)N1CCC(C(=O)N2CCCCC2)CC1.
What is the InChIKey of 1-[4-(piperidine-1-carbonyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone?
The InChIKey is UNWMDDALHAYOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N2O2S/c21-20(22,23)16-5-4-6-17(13-16)28-14-18(26)24-11-7-15(8-12-24)19(27)25-9-2-1-3-10-25/h4-6,13,15H,1-3,7-12,14H2.
What are the key properties of 1-[4-(piperidine-1-carbonyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone?
1-[4-(piperidine-1-carbonyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone has a molecular weight of 414.49 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(piperidine-1-carbonyl)piperidin-1-yl]-2-[3-(trifluoromethyl)phenyl]sulfanylethanone is sourced from PubChem (CID 86975378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).