(2S,3R,4R,5S)-1-[[4-(difluoromethyl)cyclohexyl]methyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine

C42H49F2NO4 — CID 175844519

IUPAC(2S,3R,4R,5S)-1-[[4-(difluoromethyl)cyclohexyl]methyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
SMILESFC(F)C1CCC(CN2C[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2COCc2ccccc2)CC1
InChIInChI=1S/C42H49F2NO4/c43-42(44)37-23-21-32(22-24-37)25-45-26-39(47-28-34-15-7-2-8-16-34)41(49-30-36-19-11-4-12-20-36)40(48-29-35-17-9-3-10-18-35)38(45)31-46-27-33-13-5-1-6-14-33/h1-20,32,37-42H,21-31H2/t32?,37?,38-,39-,40+,41+/m0/s1
InChIKeyBALDETMCACDSRH-KTUBAYEFSA-N
MW669.85 g/mol
LogP8.72
Rot. Bonds16

About (2S,3R,4R,5S)-1-[[4-(difluoromethyl)cyclohexyl]methyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine

(2S,3R,4R,5S)-1-[[4-(difluoromethyl)cyclohexyl]methyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine (PubChem CID 175844519) has the molecular formula C42H49F2NO4 and a molecular weight of 669.85 g/mol. Its IUPAC name is (2S,3R,4R,5S)-1-[[4-(difluoromethyl)cyclohexyl]methyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine.

Molecular Properties

Compound Name(2S,3R,4R,5S)-1-[[4-(difluoromethyl)cyclohexyl]methyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
PubChem CID175844519
Molecular FormulaC42H49F2NO4
Molecular Weight669.85 g/mol
Exact Mass669.36
IUPAC Name(2S,3R,4R,5S)-1-[[4-(difluoromethyl)cyclohexyl]methyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
SMILESFC(F)C1CCC(CN2C[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2COCc2ccccc2)CC1
InChIInChI=1S/C42H49F2NO4/c43-42(44)37-23-21-32(22-24-37)25-45-26-39(47-28-34-15-7-2-8-16-34)41(49-30-36-19-11-4-12-20-36)40(48-29-35-17-9-3-10-18-35)38(45)31-46-27-33-13-5-1-6-14-33/h1-20,32,37-42H,21-31H2/t32?,37?,38-,39-,40+,41+/m0/s1
InChIKeyBALDETMCACDSRH-KTUBAYEFSA-N
XLogP8.72
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.85
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,5S)-1-[[4-(difluoromethyl)cyclohexyl]methyl]-3,4,5-tris(phenylmethoxy)piperidine
CID 175865933
(2S,3R,4R,5S)-2-(fluoromethyl)-3,4,5-tris(phenylmethoxy)-1-[(4-propan-2-ylcyclohexyl)methyl]piperidine
CID 155286620
2-methyl-3,4,5-tris(phenylmethoxy)-1-[(4-propan-2-ylcyclohexyl)methyl]piperidine
CID 155721185
(2R,3S,4S,5R)-1-benzyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 124545934
[(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-1-[[4-(trifluoromethyl)cyclohexyl]methyl]piperidin-2-yl]methanol
CID 155286524
2-[3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]ethanol
CID 45357835
(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-propylpiperidine
CID 158056733
(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-prop-2-enylpiperidine
CID 44820250
(2S,3R,4R,5S)-1-butyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 69117610
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-(spiro[2.5]octan-6-ylmethyl)piperidine
CID 155721114
1-[(4-methoxyphenyl)methyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 58622824

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-1-[[4-(difluoromethyl)cyclohexyl]methyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine?
The IUPAC name of (2S,3R,4R,5S)-1-[[4-(difluoromethyl)cyclohexyl]methyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine (CID 175844519) is (2S,3R,4R,5S)-1-[[4-(difluoromethyl)cyclohexyl]methyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine.
What is the SMILES notation for (2S,3R,4R,5S)-1-[[4-(difluoromethyl)cyclohexyl]methyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine?
The canonical SMILES for (2S,3R,4R,5S)-1-[[4-(difluoromethyl)cyclohexyl]methyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine is FC(F)C1CCC(CN2C[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2COCc2ccccc2)CC1.
What is the InChIKey of (2S,3R,4R,5S)-1-[[4-(difluoromethyl)cyclohexyl]methyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine?
The InChIKey is BALDETMCACDSRH-KTUBAYEFSA-N. The full InChI is InChI=1S/C42H49F2NO4/c43-42(44)37-23-21-32(22-24-37)25-45-26-39(47-28-34-15-7-2-8-16-34)41(49-30-36-19-11-4-12-20-36)40(48-29-35-17-9-3-10-18-35)38(45)31-46-27-33-13-5-1-6-14-33/h1-20,32,37-42H,21-31H2/t32?,37?,38-,39-,40+,41+/m0/s1.
What are the key properties of (2S,3R,4R,5S)-1-[[4-(difluoromethyl)cyclohexyl]methyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine?
(2S,3R,4R,5S)-1-[[4-(difluoromethyl)cyclohexyl]methyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine has a molecular weight of 669.85 g/mol, XLogP of 8.72, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-1-[[4-(difluoromethyl)cyclohexyl]methyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine is sourced from PubChem (CID 175844519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).