N-[[1-[1-[4-(2-tert-butyltetrazol-5-yl)phenyl]-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-3,4-difluorobenzamide

C25H27F2N9O3 — CID 154997276

IUPACN-[[1-[1-[4-(2-tert-butyltetrazol-5-yl)phenyl]-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-3,4-difluorobenzamide
SMILESCC(C)(C)n1nnc(-c2ccc(CC(CC(=O)NO)n3cc(CNC(=O)c4ccc(F)c(F)c4)nn3)cc2)n1
InChIInChI=1S/C25H27F2N9O3/c1-25(2,3)36-31-23(30-34-36)16-6-4-15(5-7-16)10-19(12-22(37)32-39)35-14-18(29-33-35)13-28-24(38)17-8-9-20(26)21(27)11-17/h4-9,11,14,19,39H,10,12-13H2,1-3H3,(H,28,38)(H,32,37)
InChIKeyKQJSWCZNPFCGQA-UHFFFAOYSA-N
MW539.55 g/mol
LogP2.57
Rot. Bonds9

About N-[[1-[1-[4-(2-tert-butyltetrazol-5-yl)phenyl]-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-3,4-difluorobenzamide

N-[[1-[1-[4-(2-tert-butyltetrazol-5-yl)phenyl]-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-3,4-difluorobenzamide (PubChem CID 154997276) has the molecular formula C25H27F2N9O3 and a molecular weight of 539.55 g/mol. Its IUPAC name is N-[[1-[1-[4-(2-tert-butyltetrazol-5-yl)phenyl]-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[[1-[1-[4-(2-tert-butyltetrazol-5-yl)phenyl]-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-3,4-difluorobenzamide
PubChem CID154997276
Molecular FormulaC25H27F2N9O3
Molecular Weight539.55 g/mol
Exact Mass539.22
IUPAC NameN-[[1-[1-[4-(2-tert-butyltetrazol-5-yl)phenyl]-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-3,4-difluorobenzamide
SMILESCC(C)(C)n1nnc(-c2ccc(CC(CC(=O)NO)n3cc(CNC(=O)c4ccc(F)c(F)c4)nn3)cc2)n1
InChIInChI=1S/C25H27F2N9O3/c1-25(2,3)36-31-23(30-34-36)16-6-4-15(5-7-16)10-19(12-22(37)32-39)35-14-18(29-33-35)13-28-24(38)17-8-9-20(26)21(27)11-17/h4-9,11,14,19,39H,10,12-13H2,1-3H3,(H,28,38)(H,32,37)
InChIKeyKQJSWCZNPFCGQA-UHFFFAOYSA-N
XLogP2.57
TPSA152.74 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.55
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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 N-[[1-[1-[4-(2-tert-butyltetrazol-5-yl)phenyl]-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-3,4-difluorobenzamide?
The IUPAC name of 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) is N-[[1-[1-[4-(2-tert-butyltetrazol-5-yl)phenyl]-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[[1-[1-[4-(2-tert-butyltetrazol-5-yl)phenyl]-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[[1-[1-[4-(2-tert-butyltetrazol-5-yl)phenyl]-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-3,4-difluorobenzamide is CC(C)(C)n1nnc(-c2ccc(CC(CC(=O)NO)n3cc(CNC(=O)c4ccc(F)c(F)c4)nn3)cc2)n1.
What is the InChIKey of N-[[1-[1-[4-(2-tert-butyltetrazol-5-yl)phenyl]-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-3,4-difluorobenzamide?
The InChIKey is KQJSWCZNPFCGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F2N9O3/c1-25(2,3)36-31-23(30-34-36)16-6-4-15(5-7-16)10-19(12-22(37)32-39)35-14-18(29-33-35)13-28-24(38)17-8-9-20(26)21(27)11-17/h4-9,11,14,19,39H,10,12-13H2,1-3H3,(H,28,38)(H,32,37).
What are the key properties of N-[[1-[1-[4-(2-tert-butyltetrazol-5-yl)phenyl]-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-3,4-difluorobenzamide?
N-[[1-[1-[4-(2-tert-butyltetrazol-5-yl)phenyl]-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-3,4-difluorobenzamide has a molecular weight of 539.55 g/mol, XLogP of 2.57, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[1-[4-(2-tert-butyltetrazol-5-yl)phenyl]-4-(hydroxyamino)-4-oxobutan-2-yl]triazol-4-yl]methyl]-3,4-difluorobenzamide is sourced from PubChem (CID 154997276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).