4-[(1R)-2-[[(2R)-1-[3-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol

C26H29F2NO4 — CID 67538069

IUPAC4-[(1R)-2-[[(2R)-1-[3-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
SMILESC[C@H](Cc1cccc(OCC(F)(F)c2ccccc2)c1)NC[C@H](O)c1ccc(O)c(CO)c1
InChIInChI=1S/C26H29F2NO4/c1-18(29-15-25(32)20-10-11-24(31)21(14-20)16-30)12-19-6-5-9-23(13-19)33-17-26(27,28)22-7-3-2-4-8-22/h2-11,13-14,18,25,29-32H,12,15-17H2,1H3/t18-,25+/m1/s1
InChIKeyHGFSJUOEYARXIE-CJAUYULYSA-N
MW457.52 g/mol
LogP4.31
Rot. Bonds11

About 4-[(1R)-2-[[(2R)-1-[3-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol

4-[(1R)-2-[[(2R)-1-[3-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol (PubChem CID 67538069) has the molecular formula C26H29F2NO4 and a molecular weight of 457.52 g/mol. Its IUPAC name is 4-[(1R)-2-[[(2R)-1-[3-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol.

Molecular Properties

Compound Name4-[(1R)-2-[[(2R)-1-[3-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
PubChem CID67538069
Molecular FormulaC26H29F2NO4
Molecular Weight457.52 g/mol
Exact Mass457.21
IUPAC Name4-[(1R)-2-[[(2R)-1-[3-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
SMILESC[C@H](Cc1cccc(OCC(F)(F)c2ccccc2)c1)NC[C@H](O)c1ccc(O)c(CO)c1
InChIInChI=1S/C26H29F2NO4/c1-18(29-15-25(32)20-10-11-24(31)21(14-20)16-30)12-19-6-5-9-23(13-19)33-17-26(27,28)22-7-3-2-4-8-22/h2-11,13-14,18,25,29-32H,12,15-17H2,1H3/t18-,25+/m1/s1
InChIKeyHGFSJUOEYARXIE-CJAUYULYSA-N
XLogP4.31
TPSA81.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[2-[3-(2,2-difluoro-2-phenylethoxy)phenyl]ethylamino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 24880210
3-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-2-methylpropanoic acid
CID 68976870
2-(hydroxymethyl)-4-[(1R)-1-hydroxy-2-[[(2R)-1-[4-(2-phenylmethoxyethoxy)phenyl]propan-2-yl]amino]ethyl]phenol
CID 10195165
N-[5-[2-[1-[4-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-ylamino]-1-hydroxyethyl]-2-hydroxyphenyl]formamide;formic acid
CID 24880071
4-[(1R)-2-[[(2R)-1-[3-[2-(3-bicyclo[3.3.1]nonanyl)ethoxy]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 71002116
3-[3-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]propanoic acid
CID 68977221
4-[(1R)-1-[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]ethyl]benzoic acid
CID 11409561
4-[2-[[(2R)-1-[3-[2-[benzyl(methyl)amino]ethyl]phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
CID 11546839
4-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]-2-(hydroxymethyl)phenol
CID 165341747
N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide
CID 11444009
2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-(pyridin-2-ylmethyl)acetamide
CID 11247911
1-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-3-(2-phenylphenyl)urea
CID 70794356

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-2-[[(2R)-1-[3-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
The IUPAC name of 4-[(1R)-2-[[(2R)-1-[3-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol (CID 67538069) is 4-[(1R)-2-[[(2R)-1-[3-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol.
What is the SMILES notation for 4-[(1R)-2-[[(2R)-1-[3-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
The canonical SMILES for 4-[(1R)-2-[[(2R)-1-[3-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol is C[C@H](Cc1cccc(OCC(F)(F)c2ccccc2)c1)NC[C@H](O)c1ccc(O)c(CO)c1.
What is the InChIKey of 4-[(1R)-2-[[(2R)-1-[3-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
The InChIKey is HGFSJUOEYARXIE-CJAUYULYSA-N. The full InChI is InChI=1S/C26H29F2NO4/c1-18(29-15-25(32)20-10-11-24(31)21(14-20)16-30)12-19-6-5-9-23(13-19)33-17-26(27,28)22-7-3-2-4-8-22/h2-11,13-14,18,25,29-32H,12,15-17H2,1H3/t18-,25+/m1/s1.
What are the key properties of 4-[(1R)-2-[[(2R)-1-[3-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
4-[(1R)-2-[[(2R)-1-[3-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol has a molecular weight of 457.52 g/mol, XLogP of 4.31, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-2-[[(2R)-1-[3-(2,2-difluoro-2-phenylethoxy)phenyl]propan-2-yl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol is sourced from PubChem (CID 67538069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).