5-[(1R)-1-hydroxy-2-[[(2R)-1-[3-[[2-[2-(trifluoromethyl)phenyl]ethylamino]methyl]phenyl]propan-2-yl]amino]ethyl]benzene-1,3-diol

C27H31F3N2O3 — CID 162551626

IUPAC5-[(1R)-1-hydroxy-2-[[(2R)-1-[3-[[2-[2-(trifluoromethyl)phenyl]ethylamino]methyl]phenyl]propan-2-yl]amino]ethyl]benzene-1,3-diol
SMILESC[C@H](Cc1cccc(CNCCc2ccccc2C(F)(F)F)c1)NC[C@H](O)c1cc(O)cc(O)c1
InChIInChI=1S/C27H31F3N2O3/c1-18(32-17-26(35)22-13-23(33)15-24(34)14-22)11-19-5-4-6-20(12-19)16-31-10-9-21-7-2-3-8-25(21)27(28,29)30/h2-8,12-15,18,26,31-35H,9-11,16-17H2,1H3/t18-,26+/m1/s1
InChIKeyCXPODSNQUKFTBA-DWXRJYCRSA-N
MW488.55 g/mol
LogP4.70
Rot. Bonds11

About 5-[(1R)-1-hydroxy-2-[[(2R)-1-[3-[[2-[2-(trifluoromethyl)phenyl]ethylamino]methyl]phenyl]propan-2-yl]amino]ethyl]benzene-1,3-diol

5-[(1R)-1-hydroxy-2-[[(2R)-1-[3-[[2-[2-(trifluoromethyl)phenyl]ethylamino]methyl]phenyl]propan-2-yl]amino]ethyl]benzene-1,3-diol (PubChem CID 162551626) has the molecular formula C27H31F3N2O3 and a molecular weight of 488.55 g/mol. Its IUPAC name is 5-[(1R)-1-hydroxy-2-[[(2R)-1-[3-[[2-[2-(trifluoromethyl)phenyl]ethylamino]methyl]phenyl]propan-2-yl]amino]ethyl]benzene-1,3-diol.

Molecular Properties

Compound Name5-[(1R)-1-hydroxy-2-[[(2R)-1-[3-[[2-[2-(trifluoromethyl)phenyl]ethylamino]methyl]phenyl]propan-2-yl]amino]ethyl]benzene-1,3-diol
PubChem CID162551626
Molecular FormulaC27H31F3N2O3
Molecular Weight488.55 g/mol
Exact Mass488.23
IUPAC Name5-[(1R)-1-hydroxy-2-[[(2R)-1-[3-[[2-[2-(trifluoromethyl)phenyl]ethylamino]methyl]phenyl]propan-2-yl]amino]ethyl]benzene-1,3-diol
SMILESC[C@H](Cc1cccc(CNCCc2ccccc2C(F)(F)F)c1)NC[C@H](O)c1cc(O)cc(O)c1
InChIInChI=1S/C27H31F3N2O3/c1-18(32-17-26(35)22-13-23(33)15-24(34)14-22)11-19-5-4-6-20(12-19)16-31-10-9-21-7-2-3-8-25(21)27(28,29)30/h2-8,12-15,18,26,31-35H,9-11,16-17H2,1H3/t18-,26+/m1/s1
InChIKeyCXPODSNQUKFTBA-DWXRJYCRSA-N
XLogP4.70
TPSA84.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 54.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]acetamide
CID 68836829
5-[(1S)-2-[[(2R)-1-(3-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol
CID 123133226
2-[3-[(2R)-2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-methylsulfanylphenyl)methyl]acetamide
CID 163913441
3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-N-(2-naphthalen-1-ylethyl)benzamide
CID 68836499
5-[(1S)-1-hydroxy-2-[[(2R)-1-naphthalen-1-ylpropan-2-yl]amino]ethyl]benzene-1,3-diol
CID 16736096
4-[3-[[2-hydroxy-2-(4-hydroxyphenyl)ethyl]amino]butyl]phenol;5-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,3-diol
CID 67859728
5-[2-[1-(4-aminophenyl)propan-2-ylamino]-1-hydroxyethyl]benzene-1,3-diol
CID 67537362
5-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,3-diol;5-[1-hydroxy-2-(propan-2-ylamino)ethyl]benzene-1,3-diol
CID 90002784
N-(1-adamantyl)-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]acetamide
CID 68837489
4-[2-[[2-hydroxy-2-[3-(trifluoromethyl)phenyl]ethyl]amino]propyl]phenol
CID 70485756
5-[2-(tert-butylamino)-1-hydroxyethyl]benzene-1,3-diol;5-[1-hydroxy-2-[1-(4-hydroxyphenyl)propan-2-ylamino]ethyl]benzene-1,3-diol
CID 67929030
but-2-enedioic acid;5-[(1S)-1-hydroxy-2-[[(2S)-1-naphthalen-1-ylpropan-2-yl]amino]ethyl]benzene-1,3-diol
CID 67538447

Frequently Asked Questions

What is the IUPAC name of 5-[(1R)-1-hydroxy-2-[[(2R)-1-[3-[[2-[2-(trifluoromethyl)phenyl]ethylamino]methyl]phenyl]propan-2-yl]amino]ethyl]benzene-1,3-diol?
The IUPAC name of 5-[(1R)-1-hydroxy-2-[[(2R)-1-[3-[[2-[2-(trifluoromethyl)phenyl]ethylamino]methyl]phenyl]propan-2-yl]amino]ethyl]benzene-1,3-diol (CID 162551626) is 5-[(1R)-1-hydroxy-2-[[(2R)-1-[3-[[2-[2-(trifluoromethyl)phenyl]ethylamino]methyl]phenyl]propan-2-yl]amino]ethyl]benzene-1,3-diol.
What is the SMILES notation for 5-[(1R)-1-hydroxy-2-[[(2R)-1-[3-[[2-[2-(trifluoromethyl)phenyl]ethylamino]methyl]phenyl]propan-2-yl]amino]ethyl]benzene-1,3-diol?
The canonical SMILES for 5-[(1R)-1-hydroxy-2-[[(2R)-1-[3-[[2-[2-(trifluoromethyl)phenyl]ethylamino]methyl]phenyl]propan-2-yl]amino]ethyl]benzene-1,3-diol is C[C@H](Cc1cccc(CNCCc2ccccc2C(F)(F)F)c1)NC[C@H](O)c1cc(O)cc(O)c1.
What is the InChIKey of 5-[(1R)-1-hydroxy-2-[[(2R)-1-[3-[[2-[2-(trifluoromethyl)phenyl]ethylamino]methyl]phenyl]propan-2-yl]amino]ethyl]benzene-1,3-diol?
The InChIKey is CXPODSNQUKFTBA-DWXRJYCRSA-N. The full InChI is InChI=1S/C27H31F3N2O3/c1-18(32-17-26(35)22-13-23(33)15-24(34)14-22)11-19-5-4-6-20(12-19)16-31-10-9-21-7-2-3-8-25(21)27(28,29)30/h2-8,12-15,18,26,31-35H,9-11,16-17H2,1H3/t18-,26+/m1/s1.
What are the key properties of 5-[(1R)-1-hydroxy-2-[[(2R)-1-[3-[[2-[2-(trifluoromethyl)phenyl]ethylamino]methyl]phenyl]propan-2-yl]amino]ethyl]benzene-1,3-diol?
5-[(1R)-1-hydroxy-2-[[(2R)-1-[3-[[2-[2-(trifluoromethyl)phenyl]ethylamino]methyl]phenyl]propan-2-yl]amino]ethyl]benzene-1,3-diol has a molecular weight of 488.55 g/mol, XLogP of 4.70, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R)-1-hydroxy-2-[[(2R)-1-[3-[[2-[2-(trifluoromethyl)phenyl]ethylamino]methyl]phenyl]propan-2-yl]amino]ethyl]benzene-1,3-diol is sourced from PubChem (CID 162551626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).