2,4-difluoro-N-[4-oxo-4-[4-(triazol-2-yl)anilino]butyl]benzamide

C19H17F2N5O2 — CID 86998515

IUPAC2,4-difluoro-N-[4-oxo-4-[4-(triazol-2-yl)anilino]butyl]benzamide
SMILESO=C(CCCNC(=O)c1ccc(F)cc1F)Nc1ccc(-n2nccn2)cc1
InChIInChI=1S/C19H17F2N5O2/c20-13-3-8-16(17(21)12-13)19(28)22-9-1-2-18(27)25-14-4-6-15(7-5-14)26-23-10-11-24-26/h3-8,10-12H,1-2,9H2,(H,22,28)(H,25,27)
InChIKeyKRBQGRQYOHDKLP-UHFFFAOYSA-N
MW385.37 g/mol
LogP2.69
Rot. Bonds7

About 2,4-difluoro-N-[4-oxo-4-[4-(triazol-2-yl)anilino]butyl]benzamide

2,4-difluoro-N-[4-oxo-4-[4-(triazol-2-yl)anilino]butyl]benzamide (PubChem CID 86998515) has the molecular formula C19H17F2N5O2 and a molecular weight of 385.37 g/mol. Its IUPAC name is 2,4-difluoro-N-[4-oxo-4-[4-(triazol-2-yl)anilino]butyl]benzamide.

Molecular Properties

Compound Name2,4-difluoro-N-[4-oxo-4-[4-(triazol-2-yl)anilino]butyl]benzamide
PubChem CID86998515
Molecular FormulaC19H17F2N5O2
Molecular Weight385.37 g/mol
Exact Mass385.14
IUPAC Name2,4-difluoro-N-[4-oxo-4-[4-(triazol-2-yl)anilino]butyl]benzamide
SMILESO=C(CCCNC(=O)c1ccc(F)cc1F)Nc1ccc(-n2nccn2)cc1
InChIInChI=1S/C19H17F2N5O2/c20-13-3-8-16(17(21)12-13)19(28)22-9-1-2-18(27)25-14-4-6-15(7-5-14)26-23-10-11-24-26/h3-8,10-12H,1-2,9H2,(H,22,28)(H,25,27)
InChIKeyKRBQGRQYOHDKLP-UHFFFAOYSA-N
XLogP2.69
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.37
LogP ≤ 52.69
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

2,4-difluoro-N-[4-(4-methylsulfanylanilino)-4-oxobutyl]benzamide
CID 27365072
2,4-difluoro-N-[4-oxo-4-[4-(phenylcarbamoylamino)anilino]butyl]benzamide
CID 30779997
2,4-difluoro-N-[4-oxo-4-[4-(1,3-thiazol-2-yl)anilino]butyl]benzamide
CID 24648849
N-[4-(3,5-dimethylanilino)-4-oxobutyl]-2,4-difluorobenzamide
CID 78802707
N-[4-(3-bromoanilino)-4-oxobutyl]-2,4-difluorobenzamide
CID 30448942
2,4-difluoro-N-[4-oxo-4-(pyridin-2-ylamino)butyl]benzamide
CID 51312310
N-[4-(3-chloroanilino)-4-oxobutyl]-2,4-difluorobenzamide
CID 30449515
N-[4-(4-chloroanilino)-4-oxobutyl]-4-fluoro-2-iodobenzamide
CID 55861961
2,4-difluoro-N-[4-(4-fluoro-2-methylanilino)-4-oxobutyl]benzamide
CID 30492931
2,4-difluoro-N-[4-oxo-4-(1,3,4-thiadiazol-2-ylamino)butyl]benzamide
CID 29370798
2,4-difluoro-N-[4-oxo-4-(3-propan-2-ylanilino)butyl]benzamide
CID 55376253
3-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]propanoic acid
CID 119176967

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[4-oxo-4-[4-(triazol-2-yl)anilino]butyl]benzamide?
The IUPAC name of 2,4-difluoro-N-[4-oxo-4-[4-(triazol-2-yl)anilino]butyl]benzamide (CID 86998515) is 2,4-difluoro-N-[4-oxo-4-[4-(triazol-2-yl)anilino]butyl]benzamide.
What is the SMILES notation for 2,4-difluoro-N-[4-oxo-4-[4-(triazol-2-yl)anilino]butyl]benzamide?
The canonical SMILES for 2,4-difluoro-N-[4-oxo-4-[4-(triazol-2-yl)anilino]butyl]benzamide is O=C(CCCNC(=O)c1ccc(F)cc1F)Nc1ccc(-n2nccn2)cc1.
What is the InChIKey of 2,4-difluoro-N-[4-oxo-4-[4-(triazol-2-yl)anilino]butyl]benzamide?
The InChIKey is KRBQGRQYOHDKLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N5O2/c20-13-3-8-16(17(21)12-13)19(28)22-9-1-2-18(27)25-14-4-6-15(7-5-14)26-23-10-11-24-26/h3-8,10-12H,1-2,9H2,(H,22,28)(H,25,27).
What are the key properties of 2,4-difluoro-N-[4-oxo-4-[4-(triazol-2-yl)anilino]butyl]benzamide?
2,4-difluoro-N-[4-oxo-4-[4-(triazol-2-yl)anilino]butyl]benzamide has a molecular weight of 385.37 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[4-oxo-4-[4-(triazol-2-yl)anilino]butyl]benzamide is sourced from PubChem (CID 86998515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).