4-[[[2-[3-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide

C36H38F3N3O6 — CID 68877122

IUPAC4-[[[2-[3-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
SMILESC[C@H](Cc1cccc(CC(=O)NCc2ccc(C(=O)NCc3ccc(OC(F)(F)F)cc3)cc2)c1)NC[C@@H](O)c1ccc(O)c(CO)c1
InChIInChI=1S/C36H38F3N3O6/c1-23(40-21-33(45)29-11-14-32(44)30(18-29)22-43)15-26-3-2-4-27(16-26)17-34(46)41-19-24-5-9-28(10-6-24)35(47)42-20-25-7-12-31(13-8-25)48-36(37,38)39/h2-14,16,18,23,33,40,43-45H,15,17,19-22H2,1H3,(H,41,46)(H,42,47)/t23-,33-/m1/s1
InChIKeyOPOGGGOIAJIIEK-PVAZPRTOSA-N
MW665.71 g/mol
LogP4.83
Rot. Bonds15

About 4-[[[2-[3-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide

4-[[[2-[3-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide (PubChem CID 68877122) has the molecular formula C36H38F3N3O6 and a molecular weight of 665.71 g/mol. Its IUPAC name is 4-[[[2-[3-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-[[[2-[3-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
PubChem CID68877122
Molecular FormulaC36H38F3N3O6
Molecular Weight665.71 g/mol
Exact Mass665.27
IUPAC Name4-[[[2-[3-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
SMILESC[C@H](Cc1cccc(CC(=O)NCc2ccc(C(=O)NCc3ccc(OC(F)(F)F)cc3)cc2)c1)NC[C@@H](O)c1ccc(O)c(CO)c1
InChIInChI=1S/C36H38F3N3O6/c1-23(40-21-33(45)29-11-14-32(44)30(18-29)22-43)15-26-3-2-4-27(16-26)17-34(46)41-19-24-5-9-28(10-6-24)35(47)42-20-25-7-12-31(13-8-25)48-36(37,38)39/h2-14,16,18,23,33,40,43-45H,15,17,19-22H2,1H3,(H,41,46)(H,42,47)/t23-,33-/m1/s1
InChIKeyOPOGGGOIAJIIEK-PVAZPRTOSA-N
XLogP4.83
TPSA140.15 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.71
LogP ≤ 54.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Analyze 4-[[[2-[3-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[3-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide?
The IUPAC name of 4-[[[2-[3-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide (CID 68877122) is 4-[[[2-[3-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide.
What is the SMILES notation for 4-[[[2-[3-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide?
The canonical SMILES for 4-[[[2-[3-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide is C[C@H](Cc1cccc(CC(=O)NCc2ccc(C(=O)NCc3ccc(OC(F)(F)F)cc3)cc2)c1)NC[C@@H](O)c1ccc(O)c(CO)c1.
What is the InChIKey of 4-[[[2-[3-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide?
The InChIKey is OPOGGGOIAJIIEK-PVAZPRTOSA-N. The full InChI is InChI=1S/C36H38F3N3O6/c1-23(40-21-33(45)29-11-14-32(44)30(18-29)22-43)15-26-3-2-4-27(16-26)17-34(46)41-19-24-5-9-28(10-6-24)35(47)42-20-25-7-12-31(13-8-25)48-36(37,38)39/h2-14,16,18,23,33,40,43-45H,15,17,19-22H2,1H3,(H,41,46)(H,42,47)/t23-,33-/m1/s1.
What are the key properties of 4-[[[2-[3-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide?
4-[[[2-[3-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide has a molecular weight of 665.71 g/mol, XLogP of 4.83, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[3-[(2R)-2-[[(2S)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide is sourced from PubChem (CID 68877122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).