[4-(difluoromethyl)cyclohexyl]-[(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]methanone

C42H47F2NO5 — CID 157039741

IUPAC[4-(difluoromethyl)cyclohexyl]-[(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]methanone
SMILESO=C(C1CCC(C(F)F)CC1)N1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1COCc1ccccc1
InChIInChI=1S/C42H47F2NO5/c43-41(44)35-21-23-36(24-22-35)42(46)45-25-38(48-27-32-15-7-2-8-16-32)40(50-29-34-19-11-4-12-20-34)39(49-28-33-17-9-3-10-18-33)37(45)30-47-26-31-13-5-1-6-14-31/h1-20,35-41H,21-30H2/t35?,36?,37-,38-,39+,40+/m0/s1
InChIKeyJRZYJSVYACYWHE-RWUKPRLCSA-N
MW683.84 g/mol
LogP8.24
Rot. Bonds15

About [4-(difluoromethyl)cyclohexyl]-[(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]methanone

[4-(difluoromethyl)cyclohexyl]-[(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]methanone (PubChem CID 157039741) has the molecular formula C42H47F2NO5 and a molecular weight of 683.84 g/mol. Its IUPAC name is [4-(difluoromethyl)cyclohexyl]-[(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(difluoromethyl)cyclohexyl]-[(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]methanone
PubChem CID157039741
Molecular FormulaC42H47F2NO5
Molecular Weight683.84 g/mol
Exact Mass683.34
IUPAC Name[4-(difluoromethyl)cyclohexyl]-[(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]methanone
SMILESO=C(C1CCC(C(F)F)CC1)N1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1COCc1ccccc1
InChIInChI=1S/C42H47F2NO5/c43-41(44)35-21-23-36(24-22-35)42(46)45-25-38(48-27-32-15-7-2-8-16-32)40(50-29-34-19-11-4-12-20-34)39(49-28-33-17-9-3-10-18-33)37(45)30-47-26-31-13-5-1-6-14-31/h1-20,35-41H,21-30H2/t35?,36?,37-,38-,39+,40+/m0/s1
InChIKeyJRZYJSVYACYWHE-RWUKPRLCSA-N
XLogP8.24
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.84
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethyl)cyclohexyl]-[(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]methanone?
The IUPAC name of [4-(difluoromethyl)cyclohexyl]-[(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]methanone (CID 157039741) is [4-(difluoromethyl)cyclohexyl]-[(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-(difluoromethyl)cyclohexyl]-[(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for [4-(difluoromethyl)cyclohexyl]-[(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]methanone is O=C(C1CCC(C(F)F)CC1)N1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1COCc1ccccc1.
What is the InChIKey of [4-(difluoromethyl)cyclohexyl]-[(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]methanone?
The InChIKey is JRZYJSVYACYWHE-RWUKPRLCSA-N. The full InChI is InChI=1S/C42H47F2NO5/c43-41(44)35-21-23-36(24-22-35)42(46)45-25-38(48-27-32-15-7-2-8-16-32)40(50-29-34-19-11-4-12-20-34)39(49-28-33-17-9-3-10-18-33)37(45)30-47-26-31-13-5-1-6-14-31/h1-20,35-41H,21-30H2/t35?,36?,37-,38-,39+,40+/m0/s1.
What are the key properties of [4-(difluoromethyl)cyclohexyl]-[(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]methanone?
[4-(difluoromethyl)cyclohexyl]-[(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]methanone has a molecular weight of 683.84 g/mol, XLogP of 8.24, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethyl)cyclohexyl]-[(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 157039741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).