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

C25H27F2N5O3 — CID 154997083

IUPAC3,4-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
SMILESCN(Cc1cn([C@@H](CC(=O)NO)Cc2ccc3c(c2)CCCC3)nn1)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C25H27F2N5O3/c1-31(25(34)19-8-9-22(26)23(27)12-19)14-20-15-32(30-28-20)21(13-24(33)29-35)11-16-6-7-17-4-2-3-5-18(17)10-16/h6-10,12,15,21,35H,2-5,11,13-14H2,1H3,(H,29,33)/t21-/m1/s1
InChIKeyCHYXFCJYIBWIBS-OAQYLSRUSA-N
MW483.52 g/mol
LogP3.39
Rot. Bonds8

About 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

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 (PubChem CID 154997083) has the molecular formula C25H27F2N5O3 and a molecular weight of 483.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,4-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
PubChem CID154997083
Molecular FormulaC25H27F2N5O3
Molecular Weight483.52 g/mol
Exact Mass483.21
IUPAC Name3,4-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
SMILESCN(Cc1cn([C@@H](CC(=O)NO)Cc2ccc3c(c2)CCCC3)nn1)C(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C25H27F2N5O3/c1-31(25(34)19-8-9-22(26)23(27)12-19)14-20-15-32(30-28-20)21(13-24(33)29-35)11-16-6-7-17-4-2-3-5-18(17)10-16/h6-10,12,15,21,35H,2-5,11,13-14H2,1H3,(H,29,33)/t21-/m1/s1
InChIKeyCHYXFCJYIBWIBS-OAQYLSRUSA-N
XLogP3.39
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 53.39
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 3,4-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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(Cc1cn([C@@H](CC(=O)NO)Cc2ccc3c(c2)CCCC3)nn1)C(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 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?
The InChIKey is CHYXFCJYIBWIBS-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H27F2N5O3/c1-31(25(34)19-8-9-22(26)23(27)12-19)14-20-15-32(30-28-20)21(13-24(33)29-35)11-16-6-7-17-4-2-3-5-18(17)10-16/h6-10,12,15,21,35H,2-5,11,13-14H2,1H3,(H,29,33)/t21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 483.52 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 154997083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).