(2,5-dihydroxypyrrol-1-yl) 4-[4-[2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]butanoate

C19H21F3N2O5 — CID 57018411

IUPAC(2,5-dihydroxypyrrol-1-yl) 4-[4-[2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]butanoate
SMILESCC(Cc1ccc(CCCC(=O)On2c(O)ccc2O)cc1)NC(=O)C(F)(F)F
InChIInChI=1S/C19H21F3N2O5/c1-12(23-18(28)19(20,21)22)11-14-7-5-13(6-8-14)3-2-4-17(27)29-24-15(25)9-10-16(24)26/h5-10,12,25-26H,2-4,11H2,1H3,(H,23,28)
InChIKeyVSOCMAZHIQHMTH-UHFFFAOYSA-N
MW414.38 g/mol
LogP2.49
Rot. Bonds8

About (2,5-dihydroxypyrrol-1-yl) 4-[4-[2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]butanoate

(2,5-dihydroxypyrrol-1-yl) 4-[4-[2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]butanoate (PubChem CID 57018411) has the molecular formula C19H21F3N2O5 and a molecular weight of 414.38 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[4-[2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]butanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 4-[4-[2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]butanoate
PubChem CID57018411
Molecular FormulaC19H21F3N2O5
Molecular Weight414.38 g/mol
Exact Mass414.14
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 4-[4-[2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]butanoate
SMILESCC(Cc1ccc(CCCC(=O)On2c(O)ccc2O)cc1)NC(=O)C(F)(F)F
InChIInChI=1S/C19H21F3N2O5/c1-12(23-18(28)19(20,21)22)11-14-7-5-13(6-8-14)3-2-4-17(27)29-24-15(25)9-10-16(24)26/h5-10,12,25-26H,2-4,11H2,1H3,(H,23,28)
InChIKeyVSOCMAZHIQHMTH-UHFFFAOYSA-N
XLogP2.49
TPSA100.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2,5-dihydroxypyrrol-1-yl) 4-[4-[2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,5-dihydroxypyrrol-1-yl) (2S)-3-(4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54342868
(2,5-Dihydroxypyrrol-1-yl) 4-[hexadecyl-(2,2,2-trifluoroacetyl)amino]benzoate
CID 53977146
(2,5-Dihydroxypyrrol-1-yl) 2-[tetradec-4-enyl-(2,2,2-trifluoroacetyl)amino]benzoate
CID 54317860
(2,5-Dihydroxypyrrol-1-yl) 4-[tetradec-4-enyl-(2,2,2-trifluoroacetyl)amino]benzoate
CID 54394822
(2,5-Dihydroxypyrrol-1-yl) 6-[[3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]hexanoate
CID 90736181
(2,5-dihydroxypyrrol-1-yl) (3R)-3-(tert-butylcarbamoyloxy)-4-(2-fluorophenyl)butanoate
CID 90769194
(2,5-dihydroxypyrrol-1-yl) (2S)-6-[(4-benzoylbenzoyl)amino]-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 90945593
(2,5-Dihydroxypyrrol-1-yl) 3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 90994697
tert-butyl-[(2R)-4-(2,5-dihydroxypyrrol-1-yl)oxy-1-(2-fluorophenyl)-4-oxobutan-2-yl]carbamic acid
CID 91030864
(2,5-dihydroxypyrrol-1-yl) (2S)-3-(4-benzoylphenyl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 91126543
(2,5-dihydroxypyrrol-1-yl) (2S)-2-(phenylmethoxycarbonylamino)-3-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 91132026
(2,5-Dihydroxypyrrol-1-yl) 2-[(2-benzamidoacetyl)amino]-6-[(2,2-difluoroacetyl)amino]hexanoate
CID 91196548

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[4-[2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]butanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[4-[2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]butanoate (CID 57018411) is (2,5-dihydroxypyrrol-1-yl) 4-[4-[2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]butanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[4-[2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]butanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[4-[2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]butanoate is CC(Cc1ccc(CCCC(=O)On2c(O)ccc2O)cc1)NC(=O)C(F)(F)F.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[4-[2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]butanoate?
The InChIKey is VSOCMAZHIQHMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21F3N2O5/c1-12(23-18(28)19(20,21)22)11-14-7-5-13(6-8-14)3-2-4-17(27)29-24-15(25)9-10-16(24)26/h5-10,12,25-26H,2-4,11H2,1H3,(H,23,28).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[4-[2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]butanoate?
(2,5-dihydroxypyrrol-1-yl) 4-[4-[2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]butanoate has a molecular weight of 414.38 g/mol, XLogP of 2.49, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dihydroxypyrrol-1-yl) 4-[4-[2-[(2,2,2-trifluoroacetyl)amino]propyl]phenyl]butanoate is sourced from PubChem (CID 57018411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).