4-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)but-1-en-2-yl]-N-hydroxy-N,2-dimethylbenzamide

C21H20F2N4O3 — CID 54197330

IUPAC4-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)but-1-en-2-yl]-N-hydroxy-N,2-dimethylbenzamide
SMILESC=C(c1ccc(C(=O)N(C)O)c(C)c1)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C21H20F2N4O3/c1-13-8-15(4-6-17(13)20(28)26(3)30)14(2)21(29,10-27-12-24-11-25-27)18-7-5-16(22)9-19(18)23/h4-9,11-12,29-30H,2,10H2,1,3H3
InChIKeyPMTNDWADQIURTH-UHFFFAOYSA-N
MW414.41 g/mol
LogP2.93
Rot. Bonds6

About 4-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)but-1-en-2-yl]-N-hydroxy-N,2-dimethylbenzamide

4-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)but-1-en-2-yl]-N-hydroxy-N,2-dimethylbenzamide (PubChem CID 54197330) has the molecular formula C21H20F2N4O3 and a molecular weight of 414.41 g/mol. Its IUPAC name is 4-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)but-1-en-2-yl]-N-hydroxy-N,2-dimethylbenzamide.

Molecular Properties

Compound Name4-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)but-1-en-2-yl]-N-hydroxy-N,2-dimethylbenzamide
PubChem CID54197330
Molecular FormulaC21H20F2N4O3
Molecular Weight414.41 g/mol
Exact Mass414.15
IUPAC Name4-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)but-1-en-2-yl]-N-hydroxy-N,2-dimethylbenzamide
SMILESC=C(c1ccc(C(=O)N(C)O)c(C)c1)C(O)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C21H20F2N4O3/c1-13-8-15(4-6-17(13)20(28)26(3)30)14(2)21(29,10-27-12-24-11-25-27)18-7-5-16(22)9-19(18)23/h4-9,11-12,29-30H,2,10H2,1,3H3
InChIKeyPMTNDWADQIURTH-UHFFFAOYSA-N
XLogP2.93
TPSA91.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-one
CID 141476977
2-(2,4-difluorophenyl)-3-[4-(3-methylimidazol-4-yl)phenyl]-1-(1,2,4-triazol-1-yl)but-3-en-2-ol
CID 19365996
3-(4-amino-2-chlorophenyl)-2-(2,4-difluorophenyl)-1-(1,2,4-triazol-1-yl)but-3-en-2-ol
CID 54380800
2-(2,4-difluorophenyl)-3-(1,2,4-triazol-1-yl)propane-1,2-diol
CID 10988840
[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]phosphonic acid
CID 175171428
3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanoic acid
CID 15196322
(2R)-2-(2,4-difluorophenyl)-3-methyl-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 58961300
1-[4-[2-(2,4-difluorophenyl)-2-hydroxy-3-(1,2,4-triazol-1-yl)propoxy]phenyl]ethanone
CID 86702265
(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-2-methyl-4-(1,2,4-triazol-1-yl)butanal
CID 10588875
N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-2,5-difluorobenzamide
CID 15723994
2-[2-(dimethylamino)-4-fluorophenyl]-1,3-bis(1,2,4-triazol-1-yl)propan-2-ol
CID 91151476
N-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-N-methylmethanesulfonamide
CID 54574511

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)but-1-en-2-yl]-N-hydroxy-N,2-dimethylbenzamide?
The IUPAC name of 4-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)but-1-en-2-yl]-N-hydroxy-N,2-dimethylbenzamide (CID 54197330) is 4-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)but-1-en-2-yl]-N-hydroxy-N,2-dimethylbenzamide.
What is the SMILES notation for 4-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)but-1-en-2-yl]-N-hydroxy-N,2-dimethylbenzamide?
The canonical SMILES for 4-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)but-1-en-2-yl]-N-hydroxy-N,2-dimethylbenzamide is C=C(c1ccc(C(=O)N(C)O)c(C)c1)C(O)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 4-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)but-1-en-2-yl]-N-hydroxy-N,2-dimethylbenzamide?
The InChIKey is PMTNDWADQIURTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N4O3/c1-13-8-15(4-6-17(13)20(28)26(3)30)14(2)21(29,10-27-12-24-11-25-27)18-7-5-16(22)9-19(18)23/h4-9,11-12,29-30H,2,10H2,1,3H3.
What are the key properties of 4-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)but-1-en-2-yl]-N-hydroxy-N,2-dimethylbenzamide?
4-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)but-1-en-2-yl]-N-hydroxy-N,2-dimethylbenzamide has a molecular weight of 414.41 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)but-1-en-2-yl]-N-hydroxy-N,2-dimethylbenzamide is sourced from PubChem (CID 54197330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).