4-fluoro-N-[[1-[4-(hydroxyamino)-4-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-2-yl]triazol-4-yl]methyl]benzamide

C24H26FN5O3 — CID 154997318

IUPAC4-fluoro-N-[[1-[4-(hydroxyamino)-4-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-2-yl]triazol-4-yl]methyl]benzamide
SMILESO=C(CC(Cc1ccc2c(c1)CCCC2)n1cc(CNC(=O)c2ccc(F)cc2)nn1)NO
InChIInChI=1S/C24H26FN5O3/c25-20-9-7-18(8-10-20)24(32)26-14-21-15-30(29-27-21)22(13-23(31)28-33)12-16-5-6-17-3-1-2-4-19(17)11-16/h5-11,15,22,33H,1-4,12-14H2,(H,26,32)(H,28,31)
InChIKeyFTWZSDMDXKHHRK-UHFFFAOYSA-N
MW451.50 g/mol
LogP2.91
Rot. Bonds8

About 4-fluoro-N-[[1-[4-(hydroxyamino)-4-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-2-yl]triazol-4-yl]methyl]benzamide

4-fluoro-N-[[1-[4-(hydroxyamino)-4-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-2-yl]triazol-4-yl]methyl]benzamide (PubChem CID 154997318) has the molecular formula C24H26FN5O3 and a molecular weight of 451.50 g/mol. Its IUPAC name is 4-fluoro-N-[[1-[4-(hydroxyamino)-4-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-2-yl]triazol-4-yl]methyl]benzamide.

Molecular Properties

Compound Name4-fluoro-N-[[1-[4-(hydroxyamino)-4-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-2-yl]triazol-4-yl]methyl]benzamide
PubChem CID154997318
Molecular FormulaC24H26FN5O3
Molecular Weight451.50 g/mol
Exact Mass451.20
IUPAC Name4-fluoro-N-[[1-[4-(hydroxyamino)-4-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-2-yl]triazol-4-yl]methyl]benzamide
SMILESO=C(CC(Cc1ccc2c(c1)CCCC2)n1cc(CNC(=O)c2ccc(F)cc2)nn1)NO
InChIInChI=1S/C24H26FN5O3/c25-20-9-7-18(8-10-20)24(32)26-14-21-15-30(29-27-21)22(13-23(31)28-33)12-16-5-6-17-3-1-2-4-19(17)11-16/h5-11,15,22,33H,1-4,12-14H2,(H,26,32)(H,28,31)
InChIKeyFTWZSDMDXKHHRK-UHFFFAOYSA-N
XLogP2.91
TPSA109.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.50
LogP ≤ 52.91
H-Bond Donors ≤ 53
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

N-[[1-[(2R)-1-(4-bromophenyl)-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-4-fluorobenzamide
CID 154996796
3,4-difluoro-N-[[1-[(2R)-4-(hydroxyamino)-4-oxo-1-(6-oxo-7,8-dihydro-5H-naphthalen-2-yl)butan-2-yl]triazol-4-yl]methyl]benzamide
CID 163416737
4-fluoro-N-[[1-[(2R)-4-(hydroxyamino)-4-oxo-1-(4-pyrimidin-5-ylphenyl)butan-2-yl]triazol-4-yl]methyl]benzamide
CID 154647394
3,4-difluoro-N-[[1-[(2R)-4-(hydroxyamino)-4-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-2-yl]triazol-4-yl]methyl]-N-methylbenzamide
CID 154997083
N-[[1-[(2R)-4-(hydroxyamino)-1-naphthalen-2-yl-4-oxobutan-2-yl]triazol-4-yl]methyl]pyridine-4-carboxamide
CID 155008888
N-[[1-[(2R)-1-(1,3-benzothiazol-6-yl)-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-3,4-difluorobenzamide
CID 154997041
N-[[1-[1-[4-(2-tert-butyltetrazol-5-yl)phenyl]-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-3,4-difluorobenzamide
CID 154997276
2-[4-[[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698661
N-[2-[(1-cyclobutyltriazol-4-yl)methylamino]-2-oxoethyl]-4-fluorobenzamide
CID 126829428
N-[(4-fluorophenyl)methyl]-4-(2-methyl-4,5,6,7-tetrahydroindol-1-yl)benzamide
CID 20908798
(3R)-N-hydroxy-4-naphthalen-2-yl-3-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]butanamide
CID 164530799
N-[(4-fluorophenyl)methyl]-4-oxo-4-(5,6,7,8-tetrahydronaphthalen-2-yl)butanamide
CID 9393455

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[[1-[4-(hydroxyamino)-4-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-2-yl]triazol-4-yl]methyl]benzamide?
The IUPAC name of 4-fluoro-N-[[1-[4-(hydroxyamino)-4-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-2-yl]triazol-4-yl]methyl]benzamide (CID 154997318) is 4-fluoro-N-[[1-[4-(hydroxyamino)-4-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-2-yl]triazol-4-yl]methyl]benzamide.
What is the SMILES notation for 4-fluoro-N-[[1-[4-(hydroxyamino)-4-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-2-yl]triazol-4-yl]methyl]benzamide?
The canonical SMILES for 4-fluoro-N-[[1-[4-(hydroxyamino)-4-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-2-yl]triazol-4-yl]methyl]benzamide is O=C(CC(Cc1ccc2c(c1)CCCC2)n1cc(CNC(=O)c2ccc(F)cc2)nn1)NO.
What is the InChIKey of 4-fluoro-N-[[1-[4-(hydroxyamino)-4-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-2-yl]triazol-4-yl]methyl]benzamide?
The InChIKey is FTWZSDMDXKHHRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN5O3/c25-20-9-7-18(8-10-20)24(32)26-14-21-15-30(29-27-21)22(13-23(31)28-33)12-16-5-6-17-3-1-2-4-19(17)11-16/h5-11,15,22,33H,1-4,12-14H2,(H,26,32)(H,28,31).
What are the key properties of 4-fluoro-N-[[1-[4-(hydroxyamino)-4-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-2-yl]triazol-4-yl]methyl]benzamide?
4-fluoro-N-[[1-[4-(hydroxyamino)-4-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-2-yl]triazol-4-yl]methyl]benzamide has a molecular weight of 451.50 g/mol, XLogP of 2.91, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[[1-[4-(hydroxyamino)-4-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)butan-2-yl]triazol-4-yl]methyl]benzamide is sourced from PubChem (CID 154997318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).