2-[4-[(2R)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide

C34H44F4N2O4Si — CID 58959811

IUPAC2-[4-[(2R)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide
SMILESC[C@H](Cc1ccc(CC(=O)NCc2cc(C(F)(F)F)ccc2F)cc1)NC[C@@H](O[Si](C)(C)C(C)(C)C)c1ccc(O)c(CO)c1
InChIInChI=1S/C34H44F4N2O4Si/c1-22(39-20-31(44-45(5,6)33(2,3)4)25-11-14-30(42)27(17-25)21-41)15-23-7-9-24(10-8-23)16-32(43)40-19-26-18-28(34(36,37)38)12-13-29(26)35/h7-14,17-18,22,31,39,41-42H,15-16,19-21H2,1-6H3,(H,40,43)/t22-,31-/m1/s1
InChIKeyUFJVGADOPVMRFL-JPZYQRIQSA-N
MW648.81 g/mol
LogP7.18
Rot. Bonds13

About 2-[4-[(2R)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide

2-[4-[(2R)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 58959811) has the molecular formula C34H44F4N2O4Si and a molecular weight of 648.81 g/mol. Its IUPAC name is 2-[4-[(2R)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[4-[(2R)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID58959811
Molecular FormulaC34H44F4N2O4Si
Molecular Weight648.81 g/mol
Exact Mass648.30
IUPAC Name2-[4-[(2R)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide
SMILESC[C@H](Cc1ccc(CC(=O)NCc2cc(C(F)(F)F)ccc2F)cc1)NC[C@@H](O[Si](C)(C)C(C)(C)C)c1ccc(O)c(CO)c1
InChIInChI=1S/C34H44F4N2O4Si/c1-22(39-20-31(44-45(5,6)33(2,3)4)25-11-14-30(42)27(17-25)21-41)15-23-7-9-24(10-8-23)16-32(43)40-19-26-18-28(34(36,37)38)12-13-29(26)35/h7-14,17-18,22,31,39,41-42H,15-16,19-21H2,1-6H3,(H,40,43)/t22-,31-/m1/s1
InChIKeyUFJVGADOPVMRFL-JPZYQRIQSA-N
XLogP7.18
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.81
LogP ≤ 57.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2R)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[4-[(2R)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide (CID 58959811) is 2-[4-[(2R)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[4-[(2R)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[4-[(2R)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide is C[C@H](Cc1ccc(CC(=O)NCc2cc(C(F)(F)F)ccc2F)cc1)NC[C@@H](O[Si](C)(C)C(C)(C)C)c1ccc(O)c(CO)c1.
What is the InChIKey of 2-[4-[(2R)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is UFJVGADOPVMRFL-JPZYQRIQSA-N. The full InChI is InChI=1S/C34H44F4N2O4Si/c1-22(39-20-31(44-45(5,6)33(2,3)4)25-11-14-30(42)27(17-25)21-41)15-23-7-9-24(10-8-23)16-32(43)40-19-26-18-28(34(36,37)38)12-13-29(26)35/h7-14,17-18,22,31,39,41-42H,15-16,19-21H2,1-6H3,(H,40,43)/t22-,31-/m1/s1.
What are the key properties of 2-[4-[(2R)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide?
2-[4-[(2R)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 648.81 g/mol, XLogP of 7.18, 13 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2R)-2-[[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]-N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 58959811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).