N'-(4-tert-butylbenzoyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carbohydrazide

C23H22F3N3O3S — CID 2821435

IUPACN'-(4-tert-butylbenzoyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carbohydrazide
SMILESCC(C)(C)c1ccc(C(=O)NNC(=O)c2ccc(CSc3ccc(C(F)(F)F)cn3)o2)cc1
InChIInChI=1S/C23H22F3N3O3S/c1-22(2,3)15-6-4-14(5-7-15)20(30)28-29-21(31)18-10-9-17(32-18)13-33-19-11-8-16(12-27-19)23(24,25)26/h4-12H,13H2,1-3H3,(H,28,30)(H,29,31)
InChIKeyNQXFBHXIXARJKK-UHFFFAOYSA-N
MW477.51 g/mol
LogP5.36
Rot. Bonds5

About N'-(4-tert-butylbenzoyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carbohydrazide

N'-(4-tert-butylbenzoyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carbohydrazide (PubChem CID 2821435) has the molecular formula C23H22F3N3O3S and a molecular weight of 477.51 g/mol. Its IUPAC name is N'-(4-tert-butylbenzoyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carbohydrazide.

Molecular Properties

Compound NameN'-(4-tert-butylbenzoyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carbohydrazide
PubChem CID2821435
Molecular FormulaC23H22F3N3O3S
Molecular Weight477.51 g/mol
Exact Mass477.13
IUPAC NameN'-(4-tert-butylbenzoyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carbohydrazide
SMILESCC(C)(C)c1ccc(C(=O)NNC(=O)c2ccc(CSc3ccc(C(F)(F)F)cn3)o2)cc1
InChIInChI=1S/C23H22F3N3O3S/c1-22(2,3)15-6-4-14(5-7-15)20(30)28-29-21(31)18-10-9-17(32-18)13-33-19-11-8-16(12-27-19)23(24,25)26/h4-12H,13H2,1-3H3,(H,28,30)(H,29,31)
InChIKeyNQXFBHXIXARJKK-UHFFFAOYSA-N
XLogP5.36
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.51
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N'-(4-tert-butylbenzoyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carbohydrazide with MolForge

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Related Compounds

N'-[2-[6-fluoro-2-methyl-3-[(4-methylsulfinylphenyl)methylidene]inden-1-yl]acetyl]-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carbohydrazide
CID 6734252
2,2-dimethyl-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid
CID 79629137
2-chloro-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]pyridine
CID 29048275
tert-butyl 2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetate
CID 47134968
5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]furan-2-carboxylic acid
CID 62206914
2,2-dimethyl-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]butanoic acid
CID 65253161
N-(2-methylbutan-2-yl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 47111305
N-(4-ethylphenyl)-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 31888958
5-(pyridin-2-ylsulfanylmethyl)-N-[[2-(trifluoromethyl)phenyl]methyl]furan-2-carboxamide
CID 6734264
4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-N'-[4-(trifluoromethyl)benzoyl]benzohydrazide
CID 16546762
N-methyl-N-propan-2-yl-4-[[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]methyl]benzamide
CID 55611735
N-methyl-2-[4-[[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetyl]amino]phenyl]acetamide
CID 134004407

Frequently Asked Questions

What is the IUPAC name of N'-(4-tert-butylbenzoyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carbohydrazide?
The IUPAC name of N'-(4-tert-butylbenzoyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carbohydrazide (CID 2821435) is N'-(4-tert-butylbenzoyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carbohydrazide.
What is the SMILES notation for N'-(4-tert-butylbenzoyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carbohydrazide?
The canonical SMILES for N'-(4-tert-butylbenzoyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carbohydrazide is CC(C)(C)c1ccc(C(=O)NNC(=O)c2ccc(CSc3ccc(C(F)(F)F)cn3)o2)cc1.
What is the InChIKey of N'-(4-tert-butylbenzoyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carbohydrazide?
The InChIKey is NQXFBHXIXARJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3O3S/c1-22(2,3)15-6-4-14(5-7-15)20(30)28-29-21(31)18-10-9-17(32-18)13-33-19-11-8-16(12-27-19)23(24,25)26/h4-12H,13H2,1-3H3,(H,28,30)(H,29,31).
What are the key properties of N'-(4-tert-butylbenzoyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carbohydrazide?
N'-(4-tert-butylbenzoyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carbohydrazide has a molecular weight of 477.51 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-tert-butylbenzoyl)-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanylmethyl]furan-2-carbohydrazide is sourced from PubChem (CID 2821435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).