3,5-difluoro-4-[[5-[1-(3-fluorophenyl)cyclopentyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide

C21H19F3N4O2S — CID 135357560

IUPAC3,5-difluoro-4-[[5-[1-(3-fluorophenyl)cyclopentyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide
SMILESCn1c(Sc2c(F)cc(C(=O)NO)cc2F)nnc1C1(c2cccc(F)c2)CCCC1
InChIInChI=1S/C21H19F3N4O2S/c1-28-19(21(7-2-3-8-21)13-5-4-6-14(22)11-13)25-26-20(28)31-17-15(23)9-12(10-16(17)24)18(29)27-30/h4-6,9-11,30H,2-3,7-8H2,1H3,(H,27,29)
InChIKeyUGUDMXQVODIFJW-UHFFFAOYSA-N
MW448.47 g/mol
LogP4.36
Rot. Bonds5

About 3,5-difluoro-4-[[5-[1-(3-fluorophenyl)cyclopentyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide

3,5-difluoro-4-[[5-[1-(3-fluorophenyl)cyclopentyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide (PubChem CID 135357560) has the molecular formula C21H19F3N4O2S and a molecular weight of 448.47 g/mol. Its IUPAC name is 3,5-difluoro-4-[[5-[1-(3-fluorophenyl)cyclopentyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide.

Molecular Properties

Compound Name3,5-difluoro-4-[[5-[1-(3-fluorophenyl)cyclopentyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide
PubChem CID135357560
Molecular FormulaC21H19F3N4O2S
Molecular Weight448.47 g/mol
Exact Mass448.12
IUPAC Name3,5-difluoro-4-[[5-[1-(3-fluorophenyl)cyclopentyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide
SMILESCn1c(Sc2c(F)cc(C(=O)NO)cc2F)nnc1C1(c2cccc(F)c2)CCCC1
InChIInChI=1S/C21H19F3N4O2S/c1-28-19(21(7-2-3-8-21)13-5-4-6-14(22)11-13)25-26-20(28)31-17-15(23)9-12(10-16(17)24)18(29)27-30/h4-6,9-11,30H,2-3,7-8H2,1H3,(H,27,29)
InChIKeyUGUDMXQVODIFJW-UHFFFAOYSA-N
XLogP4.36
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.47
LogP ≤ 54.36
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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Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-4-[[5-[1-(3-fluorophenyl)cyclopentyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide?
The IUPAC name of 3,5-difluoro-4-[[5-[1-(3-fluorophenyl)cyclopentyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide (CID 135357560) is 3,5-difluoro-4-[[5-[1-(3-fluorophenyl)cyclopentyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide.
What is the SMILES notation for 3,5-difluoro-4-[[5-[1-(3-fluorophenyl)cyclopentyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide?
The canonical SMILES for 3,5-difluoro-4-[[5-[1-(3-fluorophenyl)cyclopentyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide is Cn1c(Sc2c(F)cc(C(=O)NO)cc2F)nnc1C1(c2cccc(F)c2)CCCC1.
What is the InChIKey of 3,5-difluoro-4-[[5-[1-(3-fluorophenyl)cyclopentyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide?
The InChIKey is UGUDMXQVODIFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2S/c1-28-19(21(7-2-3-8-21)13-5-4-6-14(22)11-13)25-26-20(28)31-17-15(23)9-12(10-16(17)24)18(29)27-30/h4-6,9-11,30H,2-3,7-8H2,1H3,(H,27,29).
What are the key properties of 3,5-difluoro-4-[[5-[1-(3-fluorophenyl)cyclopentyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide?
3,5-difluoro-4-[[5-[1-(3-fluorophenyl)cyclopentyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide has a molecular weight of 448.47 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-4-[[5-[1-(3-fluorophenyl)cyclopentyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-hydroxybenzamide is sourced from PubChem (CID 135357560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).