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

C24H23F2N5O4 — CID 163416737

IUPAC3,4-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
SMILESO=C1CCc2cc(C[C@H](CC(=O)NO)n3cc(CNC(=O)c4ccc(F)c(F)c4)nn3)ccc2C1
InChIInChI=1S/C24H23F2N5O4/c25-21-6-4-17(10-22(21)26)24(34)27-12-18-13-31(30-28-18)19(11-23(33)29-35)8-14-1-2-16-9-20(32)5-3-15(16)7-14/h1-2,4,6-7,10,13,19,35H,3,5,8-9,11-12H2,(H,27,34)(H,29,33)/t19-/m1/s1
InChIKeyAFBCQYUFDCGXOO-LJQANCHMSA-N
MW483.48 g/mol
LogP2.22
Rot. Bonds8

About 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

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 (PubChem CID 163416737) has the molecular formula C24H23F2N5O4 and a molecular weight of 483.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,4-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
PubChem CID163416737
Molecular FormulaC24H23F2N5O4
Molecular Weight483.48 g/mol
Exact Mass483.17
IUPAC Name3,4-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
SMILESO=C1CCc2cc(C[C@H](CC(=O)NO)n3cc(CNC(=O)c4ccc(F)c(F)c4)nn3)ccc2C1
InChIInChI=1S/C24H23F2N5O4/c25-21-6-4-17(10-22(21)26)24(34)27-12-18-13-31(30-28-18)19(11-23(33)29-35)8-14-1-2-16-9-20(32)5-3-15(16)7-14/h1-2,4,6-7,10,13,19,35H,3,5,8-9,11-12H2,(H,27,34)(H,29,33)/t19-/m1/s1
InChIKeyAFBCQYUFDCGXOO-LJQANCHMSA-N
XLogP2.22
TPSA126.21 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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
3,4-difluoro-N-[[1-[(2R)-4-(hydroxyamino)-4-oxo-1-[4-(trifluoromethyl)phenyl]butan-2-yl]triazol-4-yl]methyl]benzamide
CID 155008857
N-[[1-[(2R)-1-(1,3-benzothiazol-6-yl)-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-3,4-difluorobenzamide
CID 154997041
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-[1-[4-(2-tert-butyltetrazol-5-yl)phenyl]-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-3,4-difluorobenzamide
CID 154997276
N-[[1-[(2R)-1-(4-bromophenyl)-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-4-fluorobenzamide
CID 154996796
4-fluoro-N-[[1-[(2R)-4-(hydroxyamino)-4-oxo-1-(4-pyrimidin-5-ylphenyl)butan-2-yl]triazol-4-yl]methyl]benzamide
CID 154647394
N-[[1-[(2R)-4-(hydroxyamino)-1-naphthalen-2-yl-4-oxobutan-2-yl]triazol-4-yl]methyl]pyridine-4-carboxamide
CID 155008888
N-[[3-(cyclobutadienyl)-1,2,4,5-tetrahydro-3-benzazepin-7-yl]methyl]-3,4-difluorobenzamide
CID 67162735
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3,4-difluorobenzamide
CID 110787075
(3R)-N-hydroxy-4-naphthalen-2-yl-3-[4-[[(5-phenylthiophen-2-yl)sulfonylamino]methyl]triazol-1-yl]butanamide
CID 164530799
2-[4-[[[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]amino]methyl]triazol-1-yl]acetic acid
CID 120698661

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1CCc2cc(C[C@H](CC(=O)NO)n3cc(CNC(=O)c4ccc(F)c(F)c4)nn3)ccc2C1.
What is the InChIKey of 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?
The InChIKey is AFBCQYUFDCGXOO-LJQANCHMSA-N. The full InChI is InChI=1S/C24H23F2N5O4/c25-21-6-4-17(10-22(21)26)24(34)27-12-18-13-31(30-28-18)19(11-23(33)29-35)8-14-1-2-16-9-20(32)5-3-15(16)7-14/h1-2,4,6-7,10,13,19,35H,3,5,8-9,11-12H2,(H,27,34)(H,29,33)/t19-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 483.48 g/mol, XLogP of 2.22, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163416737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).