2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]acetamide

C27H28F4N2O4 — CID 68836829

IUPAC2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCC(Cc1cccc(CC(=O)NCc2ccc(F)c(C(F)(F)F)c2)c1)NCC(O)c1cc(O)cc(O)c1
InChIInChI=1S/C27H28F4N2O4/c1-16(32-15-25(36)20-11-21(34)13-22(35)12-20)7-17-3-2-4-18(8-17)10-26(37)33-14-19-5-6-24(28)23(9-19)27(29,30)31/h2-6,8-9,11-13,16,25,32,34-36H,7,10,14-15H2,1H3,(H,33,37)
InChIKeyMPSPKRFWYAWNFE-UHFFFAOYSA-N
MW520.52 g/mol
LogP4.37
Rot. Bonds10

About 2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]acetamide

2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]acetamide (PubChem CID 68836829) has the molecular formula C27H28F4N2O4 and a molecular weight of 520.52 g/mol. Its IUPAC name is 2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]acetamide
PubChem CID68836829
Molecular FormulaC27H28F4N2O4
Molecular Weight520.52 g/mol
Exact Mass520.20
IUPAC Name2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]acetamide
SMILESCC(Cc1cccc(CC(=O)NCc2ccc(F)c(C(F)(F)F)c2)c1)NCC(O)c1cc(O)cc(O)c1
InChIInChI=1S/C27H28F4N2O4/c1-16(32-15-25(36)20-11-21(34)13-22(35)12-20)7-17-3-2-4-18(8-17)10-26(37)33-14-19-5-6-24(28)23(9-19)27(29,30)31/h2-6,8-9,11-13,16,25,32,34-36H,7,10,14-15H2,1H3,(H,33,37)
InChIKeyMPSPKRFWYAWNFE-UHFFFAOYSA-N
XLogP4.37
TPSA101.82 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.52
LogP ≤ 54.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[(2R)-2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[(2-methylsulfanylphenyl)methyl]acetamide
CID 163913441
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
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
N-[[2-fluoro-5-(trifluoromethyl)phenyl]methyl]-3-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]propanamide
CID 11364844
N-(1-adamantyl)-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]acetamide
CID 68837489
3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-N-(2-naphthalen-1-ylethyl)benzamide
CID 68836499
N-[(3,4-dimethoxyphenyl)methyl]-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetamide
CID 11489067
2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[3-(4-hydroxyphenyl)phenyl]methyl]acetamide
CID 69219323
5-[(1S)-2-[[(2R)-1-(3-aminophenyl)propan-2-yl]amino]-1-hydroxyethyl]benzene-1,3-diol
CID 123133226
2-[3-[(2R)-2-[[(2S)-2-(6-amino-3-pyridinyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-benzylacetamide
CID 69219282
N-[[4-[[[2-[3-[(2R)-2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]phenyl]acetyl]amino]methyl]phenyl]methyl]-2,2-diphenylacetamide
CID 68878481
N-benzyl-2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]-2-methylbutyl]phenyl]acetamide
CID 90942421

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]acetamide (CID 68836829) is 2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]acetamide is CC(Cc1cccc(CC(=O)NCc2ccc(F)c(C(F)(F)F)c2)c1)NCC(O)c1cc(O)cc(O)c1.
What is the InChIKey of 2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]acetamide?
The InChIKey is MPSPKRFWYAWNFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4N2O4/c1-16(32-15-25(36)20-11-21(34)13-22(35)12-20)7-17-3-2-4-18(8-17)10-26(37)33-14-19-5-6-24(28)23(9-19)27(29,30)31/h2-6,8-9,11-13,16,25,32,34-36H,7,10,14-15H2,1H3,(H,33,37).
What are the key properties of 2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]acetamide?
2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]acetamide has a molecular weight of 520.52 g/mol, XLogP of 4.37, 10 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]phenyl]-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 68836829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).