4-[4-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]phenoxy]benzamide

C23H19FN4O3 — CID 56549005

IUPAC4-[4-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]phenoxy]benzamide
SMILESN#Cc1c(F)cccc1NCCNC(=O)c1ccc(Oc2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C23H19FN4O3/c24-20-2-1-3-21(19(20)14-25)27-12-13-28-23(30)16-6-10-18(11-7-16)31-17-8-4-15(5-9-17)22(26)29/h1-11,27H,12-13H2,(H2,26,29)(H,28,30)
InChIKeyBJGRNKSKGGJRRM-UHFFFAOYSA-N
MW418.43 g/mol
LogP3.43
Rot. Bonds8

About 4-[4-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]phenoxy]benzamide

4-[4-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]phenoxy]benzamide (PubChem CID 56549005) has the molecular formula C23H19FN4O3 and a molecular weight of 418.43 g/mol. Its IUPAC name is 4-[4-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]phenoxy]benzamide.

Molecular Properties

Compound Name4-[4-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]phenoxy]benzamide
PubChem CID56549005
Molecular FormulaC23H19FN4O3
Molecular Weight418.43 g/mol
Exact Mass418.14
IUPAC Name4-[4-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]phenoxy]benzamide
SMILESN#Cc1c(F)cccc1NCCNC(=O)c1ccc(Oc2ccc(C(N)=O)cc2)cc1
InChIInChI=1S/C23H19FN4O3/c24-20-2-1-3-21(19(20)14-25)27-12-13-28-23(30)16-6-10-18(11-7-16)31-17-8-4-15(5-9-17)22(26)29/h1-11,27H,12-13H2,(H2,26,29)(H,28,30)
InChIKeyBJGRNKSKGGJRRM-UHFFFAOYSA-N
XLogP3.43
TPSA117.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.43
LogP ≤ 53.43
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

N-[2-(2-cyano-3-fluoroanilino)ethyl]-4-methoxybenzamide
CID 47037739
4-[(2-cyano-3-fluoroanilino)methyl]benzamide
CID 43399540
N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-iodobenzamide
CID 55753853
1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[[6-(4-fluorophenoxy)-3-pyridinyl]methyl]urea
CID 55796598
4-N-(2-anilinoethyl)benzene-1,4-dicarboxamide
CID 154348827
1-[2-(2-cyano-3-fluoroanilino)ethyl]-3-(2-pyrrol-1-ylethyl)urea
CID 86778688
7-chloro-N-[2-(2-cyano-3-fluoroanilino)ethyl]-1,3-benzodioxole-5-carboxamide
CID 47037719
N-[2-[[4-(4-carbamoylphenoxy)benzoyl]amino]ethyl]pyridine-3-carboxamide
CID 56545663
N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-pyrazol-1-ylacetamide
CID 47057637
N-[2-(2-cyano-3-fluoroanilino)ethyl]-3-[(6-methylimidazo[1,2-a]pyridin-2-yl)methoxy]benzamide
CID 55750867
4-[4-(hydrazinecarbonyl)phenoxy]benzamide
CID 145084998
N-[2-(2-cyano-3-fluoroanilino)ethyl]-2-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]acetamide
CID 55843470

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]phenoxy]benzamide?
The IUPAC name of 4-[4-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]phenoxy]benzamide (CID 56549005) is 4-[4-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]phenoxy]benzamide.
What is the SMILES notation for 4-[4-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]phenoxy]benzamide?
The canonical SMILES for 4-[4-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]phenoxy]benzamide is N#Cc1c(F)cccc1NCCNC(=O)c1ccc(Oc2ccc(C(N)=O)cc2)cc1.
What is the InChIKey of 4-[4-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]phenoxy]benzamide?
The InChIKey is BJGRNKSKGGJRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN4O3/c24-20-2-1-3-21(19(20)14-25)27-12-13-28-23(30)16-6-10-18(11-7-16)31-17-8-4-15(5-9-17)22(26)29/h1-11,27H,12-13H2,(H2,26,29)(H,28,30).
What are the key properties of 4-[4-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]phenoxy]benzamide?
4-[4-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]phenoxy]benzamide has a molecular weight of 418.43 g/mol, XLogP of 3.43, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(2-cyano-3-fluoroanilino)ethylcarbamoyl]phenoxy]benzamide is sourced from PubChem (CID 56549005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).