3-[4-(4-cyano-2-methoxyphenoxy)butanoylamino]-5-fluoro-4-methylbenzamide

C20H20FN3O4 — CID 55784723

IUPAC3-[4-(4-cyano-2-methoxyphenoxy)butanoylamino]-5-fluoro-4-methylbenzamide
SMILESCOc1cc(C#N)ccc1OCCCC(=O)Nc1cc(C(N)=O)cc(F)c1C
InChIInChI=1S/C20H20FN3O4/c1-12-15(21)9-14(20(23)26)10-16(12)24-19(25)4-3-7-28-17-6-5-13(11-22)8-18(17)27-2/h5-6,8-10H,3-4,7H2,1-2H3,(H2,23,26)(H,24,25)
InChIKeyVTUYFYDGLSNSJQ-UHFFFAOYSA-N
MW385.40 g/mol
LogP2.91
Rot. Bonds8

About 3-[4-(4-cyano-2-methoxyphenoxy)butanoylamino]-5-fluoro-4-methylbenzamide

3-[4-(4-cyano-2-methoxyphenoxy)butanoylamino]-5-fluoro-4-methylbenzamide (PubChem CID 55784723) has the molecular formula C20H20FN3O4 and a molecular weight of 385.40 g/mol. Its IUPAC name is 3-[4-(4-cyano-2-methoxyphenoxy)butanoylamino]-5-fluoro-4-methylbenzamide.

Molecular Properties

Compound Name3-[4-(4-cyano-2-methoxyphenoxy)butanoylamino]-5-fluoro-4-methylbenzamide
PubChem CID55784723
Molecular FormulaC20H20FN3O4
Molecular Weight385.40 g/mol
Exact Mass385.14
IUPAC Name3-[4-(4-cyano-2-methoxyphenoxy)butanoylamino]-5-fluoro-4-methylbenzamide
SMILESCOc1cc(C#N)ccc1OCCCC(=O)Nc1cc(C(N)=O)cc(F)c1C
InChIInChI=1S/C20H20FN3O4/c1-12-15(21)9-14(20(23)26)10-16(12)24-19(25)4-3-7-28-17-6-5-13(11-22)8-18(17)27-2/h5-6,8-10H,3-4,7H2,1-2H3,(H2,23,26)(H,24,25)
InChIKeyVTUYFYDGLSNSJQ-UHFFFAOYSA-N
XLogP2.91
TPSA114.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.40
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(4-cyano-2-methoxyphenoxy)-N-(2,4,6-trimethylphenyl)butanamide
CID 78789106
3-[4-(4-acetylphenoxy)butanoylamino]-5-fluoro-4-methylbenzamide
CID 78886176
3-[(4-ethoxy-3-methoxybenzoyl)amino]-5-fluoro-4-methylbenzamide
CID 46486231
5-[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]benzene-1,3-dicarboxamide
CID 41070274
4-(4-cyano-2-methoxyphenoxy)-N-[3-(difluoromethoxy)phenyl]butanamide
CID 55742192
4-(4-cyano-2-methoxyphenoxy)-N-(6-methoxy-3-pyridinyl)butanamide
CID 46484895
4-(4-cyano-2-methoxyphenoxy)-N-[2-(5-methyl-1,2,4-oxadiazol-3-yl)phenyl]butanamide
CID 55765783
4-(4-cyano-2-methoxyphenoxy)-N-[3-(2-methylpropanoylamino)phenyl]butanamide
CID 55719091
4-(4-cyano-2-methoxyphenoxy)-N-[3-(trifluoromethoxy)phenyl]butanamide
CID 55712515
4-(4-cyano-2-methoxyphenoxy)-N-(1H-pyrazol-5-yl)butanamide
CID 47835221
3-(7-aminoheptanoylamino)-5-fluoro-4-methylbenzamide
CID 43713943
5-(5-carbamoyl-3-fluoro-2-methylanilino)-5-oxopentanoic acid
CID 60940811

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-cyano-2-methoxyphenoxy)butanoylamino]-5-fluoro-4-methylbenzamide?
The IUPAC name of 3-[4-(4-cyano-2-methoxyphenoxy)butanoylamino]-5-fluoro-4-methylbenzamide (CID 55784723) is 3-[4-(4-cyano-2-methoxyphenoxy)butanoylamino]-5-fluoro-4-methylbenzamide.
What is the SMILES notation for 3-[4-(4-cyano-2-methoxyphenoxy)butanoylamino]-5-fluoro-4-methylbenzamide?
The canonical SMILES for 3-[4-(4-cyano-2-methoxyphenoxy)butanoylamino]-5-fluoro-4-methylbenzamide is COc1cc(C#N)ccc1OCCCC(=O)Nc1cc(C(N)=O)cc(F)c1C.
What is the InChIKey of 3-[4-(4-cyano-2-methoxyphenoxy)butanoylamino]-5-fluoro-4-methylbenzamide?
The InChIKey is VTUYFYDGLSNSJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O4/c1-12-15(21)9-14(20(23)26)10-16(12)24-19(25)4-3-7-28-17-6-5-13(11-22)8-18(17)27-2/h5-6,8-10H,3-4,7H2,1-2H3,(H2,23,26)(H,24,25).
What are the key properties of 3-[4-(4-cyano-2-methoxyphenoxy)butanoylamino]-5-fluoro-4-methylbenzamide?
3-[4-(4-cyano-2-methoxyphenoxy)butanoylamino]-5-fluoro-4-methylbenzamide has a molecular weight of 385.40 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-cyano-2-methoxyphenoxy)butanoylamino]-5-fluoro-4-methylbenzamide is sourced from PubChem (CID 55784723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).