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

C43H49F2NO5 — CID 157039707

IUPAC[4-(1,1-difluoroethyl)cyclohexyl]-[(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]methanone
SMILESCC(F)(F)C1CCC(C(=O)N2C[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2COCc2ccccc2)CC1
InChIInChI=1S/C43H49F2NO5/c1-43(44,45)37-24-22-36(23-25-37)42(47)46-26-39(49-28-33-16-8-3-9-17-33)41(51-30-35-20-12-5-13-21-35)40(50-29-34-18-10-4-11-19-34)38(46)31-48-27-32-14-6-2-7-15-32/h2-21,36-41H,22-31H2,1H3/t36?,37?,38-,39-,40+,41+/m0/s1
InChIKeyUGDFGCLGJSFSFF-IDBYKDHSSA-N
MW697.86 g/mol
LogP8.63
Rot. Bonds15

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

[4-(1,1-difluoroethyl)cyclohexyl]-[(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]methanone (PubChem CID 157039707) has the molecular formula C43H49F2NO5 and a molecular weight of 697.86 g/mol. Its IUPAC name is [4-(1,1-difluoroethyl)cyclohexyl]-[(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-(1,1-difluoroethyl)cyclohexyl]-[(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]methanone
PubChem CID157039707
Molecular FormulaC43H49F2NO5
Molecular Weight697.86 g/mol
Exact Mass697.36
IUPAC Name[4-(1,1-difluoroethyl)cyclohexyl]-[(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]methanone
SMILESCC(F)(F)C1CCC(C(=O)N2C[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2COCc2ccccc2)CC1
InChIInChI=1S/C43H49F2NO5/c1-43(44,45)37-24-22-36(23-25-37)42(47)46-26-39(49-28-33-16-8-3-9-17-33)41(51-30-35-20-12-5-13-21-35)40(50-29-34-18-10-4-11-19-34)38(46)31-48-27-32-14-6-2-7-15-32/h2-21,36-41H,22-31H2,1H3/t36?,37?,38-,39-,40+,41+/m0/s1
InChIKeyUGDFGCLGJSFSFF-IDBYKDHSSA-N
XLogP8.63
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.86
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-(1,1-difluoroethyl)cyclohexyl]-[(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]methanone?
The IUPAC name of [4-(1,1-difluoroethyl)cyclohexyl]-[(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]methanone (CID 157039707) is [4-(1,1-difluoroethyl)cyclohexyl]-[(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-(1,1-difluoroethyl)cyclohexyl]-[(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]methanone?
The canonical SMILES for [4-(1,1-difluoroethyl)cyclohexyl]-[(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]methanone is CC(F)(F)C1CCC(C(=O)N2C[C@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@@H]2COCc2ccccc2)CC1.
What is the InChIKey of [4-(1,1-difluoroethyl)cyclohexyl]-[(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]methanone?
The InChIKey is UGDFGCLGJSFSFF-IDBYKDHSSA-N. The full InChI is InChI=1S/C43H49F2NO5/c1-43(44,45)37-24-22-36(23-25-37)42(47)46-26-39(49-28-33-16-8-3-9-17-33)41(51-30-35-20-12-5-13-21-35)40(50-29-34-18-10-4-11-19-34)38(46)31-48-27-32-14-6-2-7-15-32/h2-21,36-41H,22-31H2,1H3/t36?,37?,38-,39-,40+,41+/m0/s1.
What are the key properties of [4-(1,1-difluoroethyl)cyclohexyl]-[(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]methanone?
[4-(1,1-difluoroethyl)cyclohexyl]-[(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]methanone has a molecular weight of 697.86 g/mol, XLogP of 8.63, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1-difluoroethyl)cyclohexyl]-[(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 157039707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).