(2S,3R,4R,5S)-2-(fluoromethyl)-3,4,5-tris(phenylmethoxy)-1-[(4-propan-2-ylcyclohexyl)methyl]piperidine

C37H48FNO3 — CID 155286620

IUPAC(2S,3R,4R,5S)-2-(fluoromethyl)-3,4,5-tris(phenylmethoxy)-1-[(4-propan-2-ylcyclohexyl)methyl]piperidine
SMILESCC(C)C1CCC(CN2C[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2CF)CC1
InChIInChI=1S/C37H48FNO3/c1-28(2)33-20-18-29(19-21-33)23-39-24-35(40-25-30-12-6-3-7-13-30)37(42-27-32-16-10-5-11-17-32)36(34(39)22-38)41-26-31-14-8-4-9-15-31/h3-17,28-29,33-37H,18-27H2,1-2H3/t29?,33?,34-,35+,36-,37-/m1/s1
InChIKeyOERWGBSMBBOJKE-NOSRZKGISA-N
MW573.79 g/mol
LogP7.86
Rot. Bonds13

About (2S,3R,4R,5S)-2-(fluoromethyl)-3,4,5-tris(phenylmethoxy)-1-[(4-propan-2-ylcyclohexyl)methyl]piperidine

(2S,3R,4R,5S)-2-(fluoromethyl)-3,4,5-tris(phenylmethoxy)-1-[(4-propan-2-ylcyclohexyl)methyl]piperidine (PubChem CID 155286620) has the molecular formula C37H48FNO3 and a molecular weight of 573.79 g/mol. Its IUPAC name is (2S,3R,4R,5S)-2-(fluoromethyl)-3,4,5-tris(phenylmethoxy)-1-[(4-propan-2-ylcyclohexyl)methyl]piperidine.

Molecular Properties

Compound Name(2S,3R,4R,5S)-2-(fluoromethyl)-3,4,5-tris(phenylmethoxy)-1-[(4-propan-2-ylcyclohexyl)methyl]piperidine
PubChem CID155286620
Molecular FormulaC37H48FNO3
Molecular Weight573.79 g/mol
Exact Mass573.36
IUPAC Name(2S,3R,4R,5S)-2-(fluoromethyl)-3,4,5-tris(phenylmethoxy)-1-[(4-propan-2-ylcyclohexyl)methyl]piperidine
SMILESCC(C)C1CCC(CN2C[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2CF)CC1
InChIInChI=1S/C37H48FNO3/c1-28(2)33-20-18-29(19-21-33)23-39-24-35(40-25-30-12-6-3-7-13-30)37(42-27-32-16-10-5-11-17-32)36(34(39)22-38)41-26-31-14-8-4-9-15-31/h3-17,28-29,33-37H,18-27H2,1-2H3/t29?,33?,34-,35+,36-,37-/m1/s1
InChIKeyOERWGBSMBBOJKE-NOSRZKGISA-N
XLogP7.86
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.79
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methyl-3,4,5-tris(phenylmethoxy)-1-[(4-propan-2-ylcyclohexyl)methyl]piperidine
CID 155721185
(2S,3R,4R,5S)-1-[[4-(difluoromethyl)cyclohexyl]methyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 175844519
[(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]piperidin-2-yl]methanol
CID 155286524
(3R,5S)-1-[[4-(difluoromethyl)cyclohexyl]methyl]-3,4,5-tris(phenylmethoxy)piperidine
CID 175865933
(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-(spiro[2.5]octan-6-ylmethyl)piperidine
CID 155721114
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
2-methyl-3,4,5-tris(phenylmethoxy)-1-[[(3R)-pyrrolidin-3-yl]methyl]piperidine
CID 175706798
(2R,3R,4R,5S)-2-methyl-3,4,5-tris(phenylmethoxy)-1-[[(3R)-piperidin-3-yl]methyl]piperidine
CID 155286796
(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
tert-butyl (3S)-3-[[(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]methyl]pyrrolidine-1-carboxylate
CID 157039774
(2S,3R,4R,5S)-1-butyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 69117610

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-2-(fluoromethyl)-3,4,5-tris(phenylmethoxy)-1-[(4-propan-2-ylcyclohexyl)methyl]piperidine?
The IUPAC name of (2S,3R,4R,5S)-2-(fluoromethyl)-3,4,5-tris(phenylmethoxy)-1-[(4-propan-2-ylcyclohexyl)methyl]piperidine (CID 155286620) is (2S,3R,4R,5S)-2-(fluoromethyl)-3,4,5-tris(phenylmethoxy)-1-[(4-propan-2-ylcyclohexyl)methyl]piperidine.
What is the SMILES notation for (2S,3R,4R,5S)-2-(fluoromethyl)-3,4,5-tris(phenylmethoxy)-1-[(4-propan-2-ylcyclohexyl)methyl]piperidine?
The canonical SMILES for (2S,3R,4R,5S)-2-(fluoromethyl)-3,4,5-tris(phenylmethoxy)-1-[(4-propan-2-ylcyclohexyl)methyl]piperidine is CC(C)C1CCC(CN2C[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2CF)CC1.
What is the InChIKey of (2S,3R,4R,5S)-2-(fluoromethyl)-3,4,5-tris(phenylmethoxy)-1-[(4-propan-2-ylcyclohexyl)methyl]piperidine?
The InChIKey is OERWGBSMBBOJKE-NOSRZKGISA-N. The full InChI is InChI=1S/C37H48FNO3/c1-28(2)33-20-18-29(19-21-33)23-39-24-35(40-25-30-12-6-3-7-13-30)37(42-27-32-16-10-5-11-17-32)36(34(39)22-38)41-26-31-14-8-4-9-15-31/h3-17,28-29,33-37H,18-27H2,1-2H3/t29?,33?,34-,35+,36-,37-/m1/s1.
What are the key properties of (2S,3R,4R,5S)-2-(fluoromethyl)-3,4,5-tris(phenylmethoxy)-1-[(4-propan-2-ylcyclohexyl)methyl]piperidine?
(2S,3R,4R,5S)-2-(fluoromethyl)-3,4,5-tris(phenylmethoxy)-1-[(4-propan-2-ylcyclohexyl)methyl]piperidine has a molecular weight of 573.79 g/mol, XLogP of 7.86, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-2-(fluoromethyl)-3,4,5-tris(phenylmethoxy)-1-[(4-propan-2-ylcyclohexyl)methyl]piperidine is sourced from PubChem (CID 155286620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).