4-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-methylbenzamide

C14H14FN3O4 — CID 168559659

IUPAC4-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(F)c(NC2=CC(=O)N(CCO)C2=O)c1
InChIInChI=1S/C14H14FN3O4/c1-16-13(21)8-2-3-9(15)10(6-8)17-11-7-12(20)18(4-5-19)14(11)22/h2-3,6-7,17,19H,4-5H2,1H3,(H,16,21)
InChIKeyDCIPIAQEXIUXDC-UHFFFAOYSA-N
MW307.28 g/mol
LogP-0.16
Rot. Bonds5

About 4-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-methylbenzamide

4-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-methylbenzamide (PubChem CID 168559659) has the molecular formula C14H14FN3O4 and a molecular weight of 307.28 g/mol. Its IUPAC name is 4-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name4-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-methylbenzamide
PubChem CID168559659
Molecular FormulaC14H14FN3O4
Molecular Weight307.28 g/mol
Exact Mass307.10
IUPAC Name4-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(F)c(NC2=CC(=O)N(CCO)C2=O)c1
InChIInChI=1S/C14H14FN3O4/c1-16-13(21)8-2-3-9(15)10(6-8)17-11-7-12(20)18(4-5-19)14(11)22/h2-3,6-7,17,19H,4-5H2,1H3,(H,16,21)
InChIKeyDCIPIAQEXIUXDC-UHFFFAOYSA-N
XLogP-0.16
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.28
LogP ≤ 5-0.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl] acetate
CID 168557775
3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-4-methyl-N-propan-2-ylbenzamide
CID 168560528
3-(2-fluoro-4-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556457
methyl 4-bromo-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168560511
4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methylbenzamide
CID 168560554
N-[2-fluoro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetamide
CID 168560488
3-(5-fluoro-2-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168560656
3-(3,4-difluoro-5-hydroxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559977
tert-butyl N-[2-fluoro-5-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]carbamate
CID 168559660
methyl 4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzoate
CID 168555977
3-[4-chloro-2-(hydroxymethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559789
3-(4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 16647775

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-methylbenzamide?
The IUPAC name of 4-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-methylbenzamide (CID 168559659) is 4-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 4-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-methylbenzamide?
The canonical SMILES for 4-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-methylbenzamide is CNC(=O)c1ccc(F)c(NC2=CC(=O)N(CCO)C2=O)c1.
What is the InChIKey of 4-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-methylbenzamide?
The InChIKey is DCIPIAQEXIUXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14FN3O4/c1-16-13(21)8-2-3-9(15)10(6-8)17-11-7-12(20)18(4-5-19)14(11)22/h2-3,6-7,17,19H,4-5H2,1H3,(H,16,21).
What are the key properties of 4-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-methylbenzamide?
4-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-methylbenzamide has a molecular weight of 307.28 g/mol, XLogP of -0.16, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 168559659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).