(2R,3R,4R,5S)-1-[2-[4-(cyclopropylmethoxy)-2,6-difluorophenyl]ethyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine

C39H43F2NO4 — CID 155721186

IUPAC(2R,3R,4R,5S)-1-[2-[4-(cyclopropylmethoxy)-2,6-difluorophenyl]ethyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine
SMILESC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1CCc1c(F)cc(OCC2CC2)cc1F
InChIInChI=1S/C39H43F2NO4/c1-28-38(45-26-30-13-7-3-8-14-30)39(46-27-31-15-9-4-10-16-31)37(44-25-29-11-5-2-6-12-29)23-42(28)20-19-34-35(40)21-33(22-36(34)41)43-24-32-17-18-32/h2-16,21-22,28,32,37-39H,17-20,23-27H2,1H3/t28-,37+,38-,39-/m1/s1
InChIKeyBXGMJLOKXCXHCS-JIPMINFSSA-N
MW627.77 g/mol
LogP7.76
Rot. Bonds15

About (2R,3R,4R,5S)-1-[2-[4-(cyclopropylmethoxy)-2,6-difluorophenyl]ethyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine

(2R,3R,4R,5S)-1-[2-[4-(cyclopropylmethoxy)-2,6-difluorophenyl]ethyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine (PubChem CID 155721186) has the molecular formula C39H43F2NO4 and a molecular weight of 627.77 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-[2-[4-(cyclopropylmethoxy)-2,6-difluorophenyl]ethyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-[2-[4-(cyclopropylmethoxy)-2,6-difluorophenyl]ethyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine
PubChem CID155721186
Molecular FormulaC39H43F2NO4
Molecular Weight627.77 g/mol
Exact Mass627.32
IUPAC Name(2R,3R,4R,5S)-1-[2-[4-(cyclopropylmethoxy)-2,6-difluorophenyl]ethyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine
SMILESC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1CCc1c(F)cc(OCC2CC2)cc1F
InChIInChI=1S/C39H43F2NO4/c1-28-38(45-26-30-13-7-3-8-14-30)39(46-27-31-15-9-4-10-16-31)37(44-25-29-11-5-2-6-12-29)23-42(28)20-19-34-35(40)21-33(22-36(34)41)43-24-32-17-18-32/h2-16,21-22,28,32,37-39H,17-20,23-27H2,1H3/t28-,37+,38-,39-/m1/s1
InChIKeyBXGMJLOKXCXHCS-JIPMINFSSA-N
XLogP7.76
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.77
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R,4R,5S)-1-[2-(2,3-difluorophenyl)ethyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine
CID 155286705
(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
(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-[[(3R)-piperidin-3-yl]methyl]piperidine
CID 155286796
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
(3R,5S)-1-[2-(3-chloro-2,6-difluorophenyl)ethyl]-3,4,5-tris(phenylmethoxy)piperidine
CID 175865927
(2S,3R,4R,5S)-1-[[4-(difluoromethyl)cyclohexyl]methyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 175844519
(2R,3S,4S,5R)-1-benzyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 124545934
(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-propylpiperidine
CID 158056733
(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)-1-[(4-fluoro-1-phenylpiperidin-4-yl)methyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine
CID 155721159

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-1-[2-[4-(cyclopropylmethoxy)-2,6-difluorophenyl]ethyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine?
The IUPAC name of (2R,3R,4R,5S)-1-[2-[4-(cyclopropylmethoxy)-2,6-difluorophenyl]ethyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine (CID 155721186) is (2R,3R,4R,5S)-1-[2-[4-(cyclopropylmethoxy)-2,6-difluorophenyl]ethyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine.
What is the SMILES notation for (2R,3R,4R,5S)-1-[2-[4-(cyclopropylmethoxy)-2,6-difluorophenyl]ethyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine?
The canonical SMILES for (2R,3R,4R,5S)-1-[2-[4-(cyclopropylmethoxy)-2,6-difluorophenyl]ethyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine is C[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1CCc1c(F)cc(OCC2CC2)cc1F.
What is the InChIKey of (2R,3R,4R,5S)-1-[2-[4-(cyclopropylmethoxy)-2,6-difluorophenyl]ethyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine?
The InChIKey is BXGMJLOKXCXHCS-JIPMINFSSA-N. The full InChI is InChI=1S/C39H43F2NO4/c1-28-38(45-26-30-13-7-3-8-14-30)39(46-27-31-15-9-4-10-16-31)37(44-25-29-11-5-2-6-12-29)23-42(28)20-19-34-35(40)21-33(22-36(34)41)43-24-32-17-18-32/h2-16,21-22,28,32,37-39H,17-20,23-27H2,1H3/t28-,37+,38-,39-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-1-[2-[4-(cyclopropylmethoxy)-2,6-difluorophenyl]ethyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine?
(2R,3R,4R,5S)-1-[2-[4-(cyclopropylmethoxy)-2,6-difluorophenyl]ethyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine has a molecular weight of 627.77 g/mol, XLogP of 7.76, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-1-[2-[4-(cyclopropylmethoxy)-2,6-difluorophenyl]ethyl]-2-methyl-3,4,5-tris(phenylmethoxy)piperidine is sourced from PubChem (CID 155721186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).