2-[3-[3-(2-ethylpyrrol-2-yl)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide

C32H33F3N2O5 — CID 91466493

IUPAC2-[3-[3-(2-ethylpyrrol-2-yl)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
SMILESCCC1(CC(O)(Cc2cccc(CC(=O)NCc3ccc(OC(F)(F)F)cc3)c2)c2ccc(O)c(CO)c2)C=CC=N1
InChIInChI=1S/C32H33F3N2O5/c1-2-30(13-4-14-37-30)21-31(41,26-9-12-28(39)25(17-26)20-38)18-24-6-3-5-23(15-24)16-29(40)36-19-22-7-10-27(11-8-22)42-32(33,34)35/h3-15,17,38-39,41H,2,16,18-21H2,1H3,(H,36,40)
InChIKeyXUMVYOQIUNTYON-UHFFFAOYSA-N
MW582.62 g/mol
LogP5.25
Rot. Bonds12

About 2-[3-[3-(2-ethylpyrrol-2-yl)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide

2-[3-[3-(2-ethylpyrrol-2-yl)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide (PubChem CID 91466493) has the molecular formula C32H33F3N2O5 and a molecular weight of 582.62 g/mol. Its IUPAC name is 2-[3-[3-(2-ethylpyrrol-2-yl)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[3-[3-(2-ethylpyrrol-2-yl)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
PubChem CID91466493
Molecular FormulaC32H33F3N2O5
Molecular Weight582.62 g/mol
Exact Mass582.23
IUPAC Name2-[3-[3-(2-ethylpyrrol-2-yl)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
SMILESCCC1(CC(O)(Cc2cccc(CC(=O)NCc3ccc(OC(F)(F)F)cc3)c2)c2ccc(O)c(CO)c2)C=CC=N1
InChIInChI=1S/C32H33F3N2O5/c1-2-30(13-4-14-37-30)21-31(41,26-9-12-28(39)25(17-26)20-38)18-24-6-3-5-23(15-24)16-29(40)36-19-22-7-10-27(11-8-22)42-32(33,34)35/h3-15,17,38-39,41H,2,16,18-21H2,1H3,(H,36,40)
InChIKeyXUMVYOQIUNTYON-UHFFFAOYSA-N
XLogP5.25
TPSA111.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.62
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-ethoxyphenyl)methyl]-2-[3-[3-(2-ethylpyrrol-2-yl)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]phenyl]acetamide
CID 91419613
N-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2-[3-(trifluoromethoxy)phenyl]acetamide
CID 68701338
2-(3,4-dimethylphenyl)-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
CID 24646594
2-[4-(trifluoromethoxy)phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide
CID 112829044
1-ethyl-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
CID 71250825
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-[3-[2-[[(2R)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]-2-methylpropyl]phenyl]acetamide
CID 11284837
N-[[3-(trifluoromethoxy)phenyl]methyl]hexanamide
CID 118576354
1-amino-N-[[4-(trifluoromethoxy)phenyl]methyl]cyclohexane-1-carboxamide
CID 119276278
2-(hydroxymethyl)-4-(trifluoromethoxy)phenol
CID 11694149
1-(2,6-diethylphenyl)-3-[[3-(trifluoromethoxy)phenyl]methyl]urea
CID 3818160
5-chloro-2-hydroxy-N-[[4-(trifluoromethoxy)phenyl]methyl]benzamide
CID 18225179
N-[[4-(2-methylpentan-2-yl)phenyl]methyl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 69341997

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(2-ethylpyrrol-2-yl)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide?
The IUPAC name of 2-[3-[3-(2-ethylpyrrol-2-yl)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide (CID 91466493) is 2-[3-[3-(2-ethylpyrrol-2-yl)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[3-[3-(2-ethylpyrrol-2-yl)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide?
The canonical SMILES for 2-[3-[3-(2-ethylpyrrol-2-yl)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide is CCC1(CC(O)(Cc2cccc(CC(=O)NCc3ccc(OC(F)(F)F)cc3)c2)c2ccc(O)c(CO)c2)C=CC=N1.
What is the InChIKey of 2-[3-[3-(2-ethylpyrrol-2-yl)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide?
The InChIKey is XUMVYOQIUNTYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33F3N2O5/c1-2-30(13-4-14-37-30)21-31(41,26-9-12-28(39)25(17-26)20-38)18-24-6-3-5-23(15-24)16-29(40)36-19-22-7-10-27(11-8-22)42-32(33,34)35/h3-15,17,38-39,41H,2,16,18-21H2,1H3,(H,36,40).
What are the key properties of 2-[3-[3-(2-ethylpyrrol-2-yl)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide?
2-[3-[3-(2-ethylpyrrol-2-yl)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide has a molecular weight of 582.62 g/mol, XLogP of 5.25, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(2-ethylpyrrol-2-yl)-2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]propyl]phenyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]acetamide is sourced from PubChem (CID 91466493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).