(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-[[(3R)-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]piperidine

C39H43F3N2O4 — CID 155721008

IUPAC(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-[[(3R)-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]piperidine
SMILESC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1C[C@H]1CCN(c2ccccc2OC(F)(F)F)C1
InChIInChI=1S/C39H43F3N2O4/c1-29-37(46-27-31-15-7-3-8-16-31)38(47-28-32-17-9-4-10-18-32)36(45-26-30-13-5-2-6-14-30)25-44(29)24-33-21-22-43(23-33)34-19-11-12-20-35(34)48-39(40,41)42/h2-20,29,33,36-38H,21-28H2,1H3/t29-,33+,36+,37-,38-/m1/s1
InChIKeyHGMBRZPJIBPNTR-UDCMDSRNSA-N
MW660.78 g/mol
LogP7.87
Rot. Bonds13

About (2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-[[(3R)-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]piperidine

(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-[[(3R)-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]piperidine (PubChem CID 155721008) has the molecular formula C39H43F3N2O4 and a molecular weight of 660.78 g/mol. Its IUPAC name is (2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-[[(3R)-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]piperidine.

Molecular Properties

Compound Name(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-[[(3R)-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]piperidine
PubChem CID155721008
Molecular FormulaC39H43F3N2O4
Molecular Weight660.78 g/mol
Exact Mass660.32
IUPAC Name(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-[[(3R)-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]piperidine
SMILESC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1C[C@H]1CCN(c2ccccc2OC(F)(F)F)C1
InChIInChI=1S/C39H43F3N2O4/c1-29-37(46-27-31-15-7-3-8-16-31)38(47-28-32-17-9-4-10-18-32)36(45-26-30-13-5-2-6-14-30)25-44(29)24-33-21-22-43(23-33)34-19-11-12-20-35(34)48-39(40,41)42/h2-20,29,33,36-38H,21-28H2,1H3/t29-,33+,36+,37-,38-/m1/s1
InChIKeyHGMBRZPJIBPNTR-UDCMDSRNSA-N
XLogP7.87
TPSA43.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.78
LogP ≤ 57.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-[(1-thiophen-3-ylpyrrolidin-3-yl)methyl]piperidine
CID 155286497
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157039844
[(3R)-3-[[(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 155721033
(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-(spiro[2.5]octan-6-ylmethyl)piperidine
CID 155721114
2-methyl-3,4,5-tris(phenylmethoxy)-1-[(4-propan-2-ylcyclohexyl)methyl]piperidine
CID 155721185
2-methyl-3,4,5-tris(phenylmethoxy)-1-[[(3R)-pyrrolidin-3-yl]methyl]piperidine
CID 175706798
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
(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-[[(3R)-piperidin-3-yl]methyl]piperidine
CID 155286796
N-[[1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]cyclopropanamine
CID 62512722
4-(trifluoromethyl)-3-[(3R)-3-[[(3R,5S)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]pyridine
CID 175865982
2-(trifluoromethyl)-3-[(3R)-3-[[(3R,5S)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]piperidin-1-yl]pyridine
CID 175865963
4-(trifluoromethyl)-5-[(3S)-3-[[(3S,5S)-3,4,5-tris(phenylmethoxy)piperidin-1-yl]methyl]pyrrolidin-1-yl]pyrimidine
CID 157039255

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-[[(3R)-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]piperidine?
The IUPAC name of (2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-[[(3R)-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]piperidine (CID 155721008) is (2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-[[(3R)-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]piperidine.
What is the SMILES notation for (2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-[[(3R)-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]piperidine?
The canonical SMILES for (2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-[[(3R)-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]piperidine is C[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1C[C@H]1CCN(c2ccccc2OC(F)(F)F)C1.
What is the InChIKey of (2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-[[(3R)-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]piperidine?
The InChIKey is HGMBRZPJIBPNTR-UDCMDSRNSA-N. The full InChI is InChI=1S/C39H43F3N2O4/c1-29-37(46-27-31-15-7-3-8-16-31)38(47-28-32-17-9-4-10-18-32)36(45-26-30-13-5-2-6-14-30)25-44(29)24-33-21-22-43(23-33)34-19-11-12-20-35(34)48-39(40,41)42/h2-20,29,33,36-38H,21-28H2,1H3/t29-,33+,36+,37-,38-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-[[(3R)-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]piperidine?
(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-[[(3R)-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]piperidine has a molecular weight of 660.78 g/mol, XLogP of 7.87, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-[[(3R)-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]piperidine is sourced from PubChem (CID 155721008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).