4-ethyl-1-[[1-[5-ethylsulfanyl-2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]piperidine;methanol

C23H37F3N2OS — CID 178004572

IUPAC4-ethyl-1-[[1-[5-ethylsulfanyl-2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]piperidine;methanol
SMILESCCSc1ccc(C(F)(F)F)c(N2CCC(CN3CCC(CC)CC3)CC2)c1.CO
InChIInChI=1S/C22H33F3N2S.CH4O/c1-3-17-7-11-26(12-8-17)16-18-9-13-27(14-10-18)21-15-19(28-4-2)5-6-20(21)22(23,24)25;1-2/h5-6,15,17-18H,3-4,7-14,16H2,1-2H3;2H,1H3
InChIKeyFXIHEFDPHLEAPA-UHFFFAOYSA-N
MW446.62 g/mol
LogP5.76
Rot. Bonds6

About 4-ethyl-1-[[1-[5-ethylsulfanyl-2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]piperidine;methanol

4-ethyl-1-[[1-[5-ethylsulfanyl-2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]piperidine;methanol (PubChem CID 178004572) has the molecular formula C23H37F3N2OS and a molecular weight of 446.62 g/mol. Its IUPAC name is 4-ethyl-1-[[1-[5-ethylsulfanyl-2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]piperidine;methanol.

Molecular Properties

Compound Name4-ethyl-1-[[1-[5-ethylsulfanyl-2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]piperidine;methanol
PubChem CID178004572
Molecular FormulaC23H37F3N2OS
Molecular Weight446.62 g/mol
Exact Mass446.26
IUPAC Name4-ethyl-1-[[1-[5-ethylsulfanyl-2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]piperidine;methanol
SMILESCCSc1ccc(C(F)(F)F)c(N2CCC(CN3CCC(CC)CC3)CC2)c1.CO
InChIInChI=1S/C22H33F3N2S.CH4O/c1-3-17-7-11-26(12-8-17)16-18-9-13-27(14-10-18)21-15-19(28-4-2)5-6-20(21)22(23,24)25;1-2/h5-6,15,17-18H,3-4,7-14,16H2,1-2H3;2H,1H3
InChIKeyFXIHEFDPHLEAPA-UHFFFAOYSA-N
XLogP5.76
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.62
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-ethylpiperidin-1-yl)-3-(trifluoromethyl)aniline
CID 61421048
ethane;1-(2-fluoro-5-hydroxysulfanylphenyl)-4-[(4-propan-2-ylpiperidin-1-yl)methyl]piperidine;hydrate
CID 178004691
4-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]-3-(trifluoromethyl)benzonitrile
CID 133317776
(1R)-1-[2-[4-(cyclopropylmethyl)piperazin-1-yl]phenyl]propan-1-ol
CID 103959883
ethane;3-(4-ethylpiperidin-1-yl)-2-(trifluoromethyl)pyridine
CID 176552649
(1R)-1-[2-(4-ethylazepan-1-yl)phenyl]propan-1-ol
CID 103960194
4-[(4-ethylazepan-1-yl)methyl]-2-(trifluoromethyl)phenol
CID 82965038
1-[2-(4-ethylpiperidin-1-yl)phenyl]ethanone
CID 61420820
1-[[1-[3-(trifluoromethyl)-4-pyridinyl]pyrrolidin-3-yl]methyl]piperidin-4-ol
CID 157038983
1-(2,3-difluorophenyl)-4-ethylpiperidine
CID 155298255
[4-chloro-2-(4-ethylpiperidin-1-yl)phenyl]methanol
CID 114845335
2-(4-ethylpiperidin-1-yl)benzaldehyde
CID 61421010

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[[1-[5-ethylsulfanyl-2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]piperidine;methanol?
The IUPAC name of 4-ethyl-1-[[1-[5-ethylsulfanyl-2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]piperidine;methanol (CID 178004572) is 4-ethyl-1-[[1-[5-ethylsulfanyl-2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]piperidine;methanol.
What is the SMILES notation for 4-ethyl-1-[[1-[5-ethylsulfanyl-2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]piperidine;methanol?
The canonical SMILES for 4-ethyl-1-[[1-[5-ethylsulfanyl-2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]piperidine;methanol is CCSc1ccc(C(F)(F)F)c(N2CCC(CN3CCC(CC)CC3)CC2)c1.CO.
What is the InChIKey of 4-ethyl-1-[[1-[5-ethylsulfanyl-2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]piperidine;methanol?
The InChIKey is FXIHEFDPHLEAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33F3N2S.CH4O/c1-3-17-7-11-26(12-8-17)16-18-9-13-27(14-10-18)21-15-19(28-4-2)5-6-20(21)22(23,24)25;1-2/h5-6,15,17-18H,3-4,7-14,16H2,1-2H3;2H,1H3.
What are the key properties of 4-ethyl-1-[[1-[5-ethylsulfanyl-2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]piperidine;methanol?
4-ethyl-1-[[1-[5-ethylsulfanyl-2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]piperidine;methanol has a molecular weight of 446.62 g/mol, XLogP of 5.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[[1-[5-ethylsulfanyl-2-(trifluoromethyl)phenyl]piperidin-4-yl]methyl]piperidine;methanol is sourced from PubChem (CID 178004572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).