[1-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol

C25H30F3NO3 — CID 25294932

IUPAC[1-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol
SMILESC[C@@H](Cc1ccc2c(c1)OCO2)CN1CCC(CO)(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H30F3NO3/c1-18(11-19-5-6-22-23(13-19)32-17-31-22)15-29-9-7-24(16-30,8-10-29)14-20-3-2-4-21(12-20)25(26,27)28/h2-6,12-13,18,30H,7-11,14-17H2,1H3/t18-/m0/s1
InChIKeyXAVHJWHMAWRDAF-SFHVURJKSA-N
MW449.51 g/mol
LogP4.93
Rot. Bonds7

About [1-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol

[1-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol (PubChem CID 25294932) has the molecular formula C25H30F3NO3 and a molecular weight of 449.51 g/mol. Its IUPAC name is [1-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[1-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol
PubChem CID25294932
Molecular FormulaC25H30F3NO3
Molecular Weight449.51 g/mol
Exact Mass449.22
IUPAC Name[1-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol
SMILESC[C@@H](Cc1ccc2c(c1)OCO2)CN1CCC(CO)(Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C25H30F3NO3/c1-18(11-19-5-6-22-23(13-19)32-17-31-22)15-29-9-7-24(16-30,8-10-29)14-20-3-2-4-21(12-20)25(26,27)28/h2-6,12-13,18,30H,7-11,14-17H2,1H3/t18-/m0/s1
InChIKeyXAVHJWHMAWRDAF-SFHVURJKSA-N
XLogP4.93
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.51
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[[1-(2-methylpropyl)benzimidazol-2-yl]methyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol
CID 25285461
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-ol
CID 16720165
8-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-[(2-fluorophenyl)methyl]-1,8-diazaspiro[4.5]decan-2-one
CID 45206886
[4-[[3-(trifluoromethyl)phenyl]methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]methanol
CID 26322907
3-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-7-oxa-3,11-diazaspiro[5.6]dodecan-10-one
CID 155508758
2-(1,3-benzodioxol-5-yl)-3-[3-(trifluoromethyl)phenyl]propan-1-amine
CID 83973945
3-[[4-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperazin-1-yl]methyl]-5-methyl-1,2,4-oxadiazole
CID 99953876
(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropan-1-amine
CID 42325917
8-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-[(2-fluorophenyl)methoxy]-1,8-diazaspiro[4.5]decan-2-one
CID 95717496
8-[(2R)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-1-[(2-fluorophenyl)methoxy]-1,8-diazaspiro[4.5]decan-2-one
CID 95717497
2-cyclohexyl-1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethanone
CID 42194609
3-[1-[3-(1,3-benzodioxol-5-yl)-2-methylpropyl]piperidin-4-yl]-1,2,4-oxadiazole
CID 74233774

Frequently Asked Questions

What is the IUPAC name of [1-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol?
The IUPAC name of [1-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol (CID 25294932) is [1-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol.
What is the SMILES notation for [1-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol?
The canonical SMILES for [1-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol is C[C@@H](Cc1ccc2c(c1)OCO2)CN1CCC(CO)(Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of [1-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol?
The InChIKey is XAVHJWHMAWRDAF-SFHVURJKSA-N. The full InChI is InChI=1S/C25H30F3NO3/c1-18(11-19-5-6-22-23(13-19)32-17-31-22)15-29-9-7-24(16-30,8-10-29)14-20-3-2-4-21(12-20)25(26,27)28/h2-6,12-13,18,30H,7-11,14-17H2,1H3/t18-/m0/s1.
What are the key properties of [1-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol?
[1-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol has a molecular weight of 449.51 g/mol, XLogP of 4.93, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2S)-3-(1,3-benzodioxol-5-yl)-2-methylpropyl]-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]methanol is sourced from PubChem (CID 25294932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).