[(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]piperidin-2-yl]methanol

C35H42F3NO4 — CID 155286524

IUPAC[(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]piperidin-2-yl]methanol
SMILESOC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1CC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C35H42F3NO4/c36-35(37,38)30-18-16-26(17-19-30)20-39-21-32(41-23-27-10-4-1-5-11-27)34(43-25-29-14-8-3-9-15-29)33(31(39)22-40)42-24-28-12-6-2-7-13-28/h1-15,26,30-34,40H,16-25H2/t26?,30?,31-,32+,33-,34-/m1/s1
InChIKeyYOUBKWYTQUNZCZ-ASMAPMDSSA-N
MW597.72 g/mol
LogP6.79
Rot. Bonds12

About [(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]piperidin-2-yl]methanol

[(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]piperidin-2-yl]methanol (PubChem CID 155286524) has the molecular formula C35H42F3NO4 and a molecular weight of 597.72 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]piperidin-2-yl]methanol.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]piperidin-2-yl]methanol
PubChem CID155286524
Molecular FormulaC35H42F3NO4
Molecular Weight597.72 g/mol
Exact Mass597.31
IUPAC Name[(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]piperidin-2-yl]methanol
SMILESOC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1CC1CCC(C(F)(F)F)CC1
InChIInChI=1S/C35H42F3NO4/c36-35(37,38)30-18-16-26(17-19-30)20-39-21-32(41-23-27-10-4-1-5-11-27)34(43-25-29-14-8-3-9-15-29)33(31(39)22-40)42-24-28-12-6-2-7-13-28/h1-15,26,30-34,40H,16-25H2/t26?,30?,31-,32+,33-,34-/m1/s1
InChIKeyYOUBKWYTQUNZCZ-ASMAPMDSSA-N
XLogP6.79
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.72
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R,4R,5S)-2-(fluoromethyl)-3,4,5-tris(phenylmethoxy)-1-[(4-propan-2-ylcyclohexyl)methyl]piperidine
CID 155286620
(2S,3R,4R,5S)-1-[[4-(difluoromethyl)cyclohexyl]methyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 175844519
[(2R,3R,4S,5S)-3,4,5-tris(phenylmethoxy)-1-prop-2-enylpiperidin-2-yl]methanol
CID 11754618
2-methyl-3,4,5-tris(phenylmethoxy)-1-[(4-propan-2-ylcyclohexyl)methyl]piperidine
CID 155721185
(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-(spiro[2.5]octan-6-ylmethyl)piperidine
CID 155721114
2-[3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]ethanol
CID 45357835
benzyl (2S,3R,4R,5R)-2-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate
CID 53355865
tert-butyl (3S)-3-[[(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 157039774
(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-[[(3R)-piperidin-3-yl]methyl]piperidine
CID 155286796
benzyl (3S)-3-propan-2-yl-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazine-1-carboxylate
CID 118883524
2-methyl-1-[4-[[(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidin-1-yl]propan-1-one
CID 155286505
(3R,5S)-1-[[4-(difluoromethyl)cyclohexyl]methyl]-3,4,5-tris(phenylmethoxy)piperidine
CID 175865933

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]piperidin-2-yl]methanol?
The IUPAC name of [(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]piperidin-2-yl]methanol (CID 155286524) is [(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]piperidin-2-yl]methanol.
What is the SMILES notation for [(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]piperidin-2-yl]methanol?
The canonical SMILES for [(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]piperidin-2-yl]methanol is OC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1CC1CCC(C(F)(F)F)CC1.
What is the InChIKey of [(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]piperidin-2-yl]methanol?
The InChIKey is YOUBKWYTQUNZCZ-ASMAPMDSSA-N. The full InChI is InChI=1S/C35H42F3NO4/c36-35(37,38)30-18-16-26(17-19-30)20-39-21-32(41-23-27-10-4-1-5-11-27)34(43-25-29-14-8-3-9-15-29)33(31(39)22-40)42-24-28-12-6-2-7-13-28/h1-15,26,30-34,40H,16-25H2/t26?,30?,31-,32+,33-,34-/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]piperidin-2-yl]methanol?
[(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]piperidin-2-yl]methanol has a molecular weight of 597.72 g/mol, XLogP of 6.79, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]piperidin-2-yl]methanol is sourced from PubChem (CID 155286524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).