(2,5-dihydroxypyrrol-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate

C18H27F3N2O5 — CID 90785219

IUPAC(2,5-dihydroxypyrrol-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate
SMILESO=C(CCCCCCCCCCCNC(=O)C(F)(F)F)On1c(O)ccc1O
InChIInChI=1S/C18H27F3N2O5/c19-18(20,21)17(27)22-13-9-7-5-3-1-2-4-6-8-10-16(26)28-23-14(24)11-12-15(23)25/h11-12,24-25H,1-10,13H2,(H,22,27)
InChIKeyLNNQSRYLHNLNRU-UHFFFAOYSA-N
MW408.42 g/mol
LogP3.43
Rot. Bonds13

About (2,5-dihydroxypyrrol-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate

(2,5-dihydroxypyrrol-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate (PubChem CID 90785219) has the molecular formula C18H27F3N2O5 and a molecular weight of 408.42 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate.

Molecular Properties

Compound Name(2,5-dihydroxypyrrol-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate
PubChem CID90785219
Molecular FormulaC18H27F3N2O5
Molecular Weight408.42 g/mol
Exact Mass408.19
IUPAC Name(2,5-dihydroxypyrrol-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate
SMILESO=C(CCCCCCCCCCCNC(=O)C(F)(F)F)On1c(O)ccc1O
InChIInChI=1S/C18H27F3N2O5/c19-18(20,21)17(27)22-13-9-7-5-3-1-2-4-6-8-10-16(26)28-23-14(24)11-12-15(23)25/h11-12,24-25H,1-10,13H2,(H,22,27)
InChIKeyLNNQSRYLHNLNRU-UHFFFAOYSA-N
XLogP3.43
TPSA100.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

16-(2,5-Dihydroxypyrrol-1-yl)oxy-16-oxohexadecanoic acid
CID 53736124
(2,5-dihydroxypyrrol-1-yl) (2S)-2,6-diaminohexanoate
CID 53858988
(2,5-Dihydroxypyrrol-1-yl) hexadecanoate
CID 54247195
(2,5-Dihydroxypyrrol-1-yl) 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 54539923
(2,5-Dihydroxypyrrol-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 54125299
(2,5-dihydroxypyrrol-1-yl) (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 54565824
(2,5-Dihydroxypyrrol-1-yl) 4,4,5,5,6,6,7,7,7-nonafluoroheptanoate
CID 90845127
(2,5-Dihydroxypyrrol-1-yl) 2-[(2,2,2-trifluoroacetyl)amino]acetate
CID 90885722
(2,5-Dihydroxypyrrol-1-yl) 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
CID 90920224
(2,5-Dihydroxypyrrol-1-yl) 3-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 90957654
N-[13-(2,5-dihydroxypyrrol-1-yl)-12-oxotridecyl]-2,2,2-trifluoroacetamide
CID 91303808
(2,5-Dihydroxypyrrol-1-yl) 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoate
CID 91306777

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate?
The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate (CID 90785219) is (2,5-dihydroxypyrrol-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate.
What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate?
The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate is O=C(CCCCCCCCCCCNC(=O)C(F)(F)F)On1c(O)ccc1O.
What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate?
The InChIKey is LNNQSRYLHNLNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27F3N2O5/c19-18(20,21)17(27)22-13-9-7-5-3-1-2-4-6-8-10-16(26)28-23-14(24)11-12-15(23)25/h11-12,24-25H,1-10,13H2,(H,22,27).
What are the key properties of (2,5-dihydroxypyrrol-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate?
(2,5-dihydroxypyrrol-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate has a molecular weight of 408.42 g/mol, XLogP of 3.43, 13 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) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate is sourced from PubChem (CID 90785219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).