N-[13-(2,5-dihydroxypyrrol-1-yl)-12-oxotridecyl]-2,2,2-trifluoroacetamide

C19H29F3N2O4 — CID 91303808

IUPACN-[13-(2,5-dihydroxypyrrol-1-yl)-12-oxotridecyl]-2,2,2-trifluoroacetamide
SMILESO=C(CCCCCCCCCCCNC(=O)C(F)(F)F)Cn1c(O)ccc1O
InChIInChI=1S/C19H29F3N2O4/c20-19(21,22)18(28)23-13-9-7-5-3-1-2-4-6-8-10-15(25)14-24-16(26)11-12-17(24)27/h11-12,26-27H,1-10,13-14H2,(H,23,28)
InChIKeyZSMRAHWWZFTJOO-UHFFFAOYSA-N
MW406.45 g/mol
LogP4.05
Rot. Bonds14

About N-[13-(2,5-dihydroxypyrrol-1-yl)-12-oxotridecyl]-2,2,2-trifluoroacetamide

N-[13-(2,5-dihydroxypyrrol-1-yl)-12-oxotridecyl]-2,2,2-trifluoroacetamide (PubChem CID 91303808) has the molecular formula C19H29F3N2O4 and a molecular weight of 406.45 g/mol. Its IUPAC name is N-[13-(2,5-dihydroxypyrrol-1-yl)-12-oxotridecyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[13-(2,5-dihydroxypyrrol-1-yl)-12-oxotridecyl]-2,2,2-trifluoroacetamide
PubChem CID91303808
Molecular FormulaC19H29F3N2O4
Molecular Weight406.45 g/mol
Exact Mass406.21
IUPAC NameN-[13-(2,5-dihydroxypyrrol-1-yl)-12-oxotridecyl]-2,2,2-trifluoroacetamide
SMILESO=C(CCCCCCCCCCCNC(=O)C(F)(F)F)Cn1c(O)ccc1O
InChIInChI=1S/C19H29F3N2O4/c20-19(21,22)18(28)23-13-9-7-5-3-1-2-4-6-8-10-15(25)14-24-16(26)11-12-17(24)27/h11-12,26-27H,1-10,13-14H2,(H,23,28)
InChIKeyZSMRAHWWZFTJOO-UHFFFAOYSA-N
XLogP4.05
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 54.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,5-Dihydroxypyrrol-1-yl) 6-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 54125299
(2,5-Dihydroxypyrrol-1-yl) 12-[(2,2,2-trifluoroacetyl)amino]dodecanoate
CID 90785219
(2,5-dihydroxypyrrol-1-yl) (2S)-6-amino-2-[(2,2,2-trifluoroacetyl)amino]hexanoate
CID 123560838
2-(2,5-Dihydroxypyrrol-1-yl)hexanamide
CID 53928477
6-(2,5-Dihydroxypyrrol-1-yl)hexanamide
CID 54034188
1-[11-(2,5-Dihydroxypyrrol-1-yl)-11-oxoundecyl]pyrrole-2,5-dione
CID 54483826
3-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-(6-oxoheptyl)propanamide
CID 90809410
3-(2,5-Dihydroxypyrrol-1-yl)azepan-2-one
CID 90822006
1-[6-(2,5-Dihydroxypyrrol-1-yl)-5-oxohexyl]pyrrole-2,5-dione
CID 91033587
6-(2,5-dihydroxy-3-methylpyrrol-1-yl)-N-methylhexanamide
CID 91261605
N-[2-[3-(2,5-dihydroxypyrrol-1-yl)propanoylamino]ethyl]-2,6-diformamidohexanamide
CID 91370869
1,8-Bis(2,5-dihydroxypyrrol-1-yl)octane-2,7-dione
CID 91373414

Frequently Asked Questions

What is the IUPAC name of N-[13-(2,5-dihydroxypyrrol-1-yl)-12-oxotridecyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[13-(2,5-dihydroxypyrrol-1-yl)-12-oxotridecyl]-2,2,2-trifluoroacetamide (CID 91303808) is N-[13-(2,5-dihydroxypyrrol-1-yl)-12-oxotridecyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[13-(2,5-dihydroxypyrrol-1-yl)-12-oxotridecyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[13-(2,5-dihydroxypyrrol-1-yl)-12-oxotridecyl]-2,2,2-trifluoroacetamide is O=C(CCCCCCCCCCCNC(=O)C(F)(F)F)Cn1c(O)ccc1O.
What is the InChIKey of N-[13-(2,5-dihydroxypyrrol-1-yl)-12-oxotridecyl]-2,2,2-trifluoroacetamide?
The InChIKey is ZSMRAHWWZFTJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29F3N2O4/c20-19(21,22)18(28)23-13-9-7-5-3-1-2-4-6-8-10-15(25)14-24-16(26)11-12-17(24)27/h11-12,26-27H,1-10,13-14H2,(H,23,28).
What are the key properties of N-[13-(2,5-dihydroxypyrrol-1-yl)-12-oxotridecyl]-2,2,2-trifluoroacetamide?
N-[13-(2,5-dihydroxypyrrol-1-yl)-12-oxotridecyl]-2,2,2-trifluoroacetamide has a molecular weight of 406.45 g/mol, XLogP of 4.05, 14 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[13-(2,5-dihydroxypyrrol-1-yl)-12-oxotridecyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 91303808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).