N-[(1-benzyltetrazol-5-yl)methyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-2-(trifluoromethyl)benzamide

C25H21F3N6O3 — CID 146680839

IUPACN-[(1-benzyltetrazol-5-yl)methyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-2-(trifluoromethyl)benzamide
SMILESO=C(NO)c1ccc(CN(Cc2nnnn2Cc2ccccc2)C(=O)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C25H21F3N6O3/c26-25(27,28)21-9-5-4-8-20(21)24(36)33(14-18-10-12-19(13-11-18)23(35)30-37)16-22-29-31-32-34(22)15-17-6-2-1-3-7-17/h1-13,37H,14-16H2,(H,30,35)
InChIKeyMEWDNULKAXEKII-UHFFFAOYSA-N
MW510.48 g/mol
LogP3.70
Rot. Bonds8

About N-[(1-benzyltetrazol-5-yl)methyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-2-(trifluoromethyl)benzamide

N-[(1-benzyltetrazol-5-yl)methyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-2-(trifluoromethyl)benzamide (PubChem CID 146680839) has the molecular formula C25H21F3N6O3 and a molecular weight of 510.48 g/mol. Its IUPAC name is N-[(1-benzyltetrazol-5-yl)methyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(1-benzyltetrazol-5-yl)methyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-2-(trifluoromethyl)benzamide
PubChem CID146680839
Molecular FormulaC25H21F3N6O3
Molecular Weight510.48 g/mol
Exact Mass510.16
IUPAC NameN-[(1-benzyltetrazol-5-yl)methyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-2-(trifluoromethyl)benzamide
SMILESO=C(NO)c1ccc(CN(Cc2nnnn2Cc2ccccc2)C(=O)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C25H21F3N6O3/c26-25(27,28)21-9-5-4-8-20(21)24(36)33(14-18-10-12-19(13-11-18)23(35)30-37)16-22-29-31-32-34(22)15-17-6-2-1-3-7-17/h1-13,37H,14-16H2,(H,30,35)
InChIKeyMEWDNULKAXEKII-UHFFFAOYSA-N
XLogP3.70
TPSA113.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.48
LogP ≤ 53.70
H-Bond Donors ≤ 52
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

N-[(1-benzyltetrazol-5-yl)methyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-3,5-dimethylbenzamide
CID 162644574
4-[[benzoyl-[(1-cyclohexyltetrazol-5-yl)methyl]amino]methyl]-N-hydroxybenzamide
CID 162650273
4-[[(1-benzyltetrazol-5-yl)methylamino]methyl]-N-hydroxybenzamide
CID 162652849
4-[[(1-cyclohexyltetrazol-5-yl)methylamino]methyl]-N-hydroxybenzamide
CID 162654901
4-[[1-(1-benzyltetrazol-5-yl)pentylamino]methyl]-N-hydroxybenzamide
CID 162655485
4-[[[(1-cyclohexyltetrazol-5-yl)-phenylmethyl]amino]methyl]-N-hydroxybenzamide
CID 162657997
4-[[(1-benzyltetrazol-5-yl)methyl-(4-propan-2-ylbenzoyl)amino]methyl]-N-hydroxybenzamide
CID 162660527
N-[(1-cyclohexyltetrazol-5-yl)methyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-2-methylbenzamide
CID 162662378
4-[[[(1-benzyltetrazol-5-yl)-phenylmethyl]amino]methyl]-N-hydroxybenzamide
CID 162663410
4-[[benzoyl-[(1-benzyltetrazol-5-yl)methyl]amino]methyl]-N-hydroxybenzamide
CID 162667089
2-Methyl-N-[1-(1-phenethyl-1H-tetrazol-5-ylmethyl)-piperidin-4-yl]-benzamide
CID 646162
N-[1-(1-Benzyl-1H-tetrazol-5-ylmethyl)-piperidin-4-yl]-2-methyl-benzamide
CID 651332

Frequently Asked Questions

What is the IUPAC name of N-[(1-benzyltetrazol-5-yl)methyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[(1-benzyltetrazol-5-yl)methyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-2-(trifluoromethyl)benzamide (CID 146680839) is N-[(1-benzyltetrazol-5-yl)methyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-2-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(1-benzyltetrazol-5-yl)methyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(1-benzyltetrazol-5-yl)methyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-2-(trifluoromethyl)benzamide is O=C(NO)c1ccc(CN(Cc2nnnn2Cc2ccccc2)C(=O)c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of N-[(1-benzyltetrazol-5-yl)methyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-2-(trifluoromethyl)benzamide?
The InChIKey is MEWDNULKAXEKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N6O3/c26-25(27,28)21-9-5-4-8-20(21)24(36)33(14-18-10-12-19(13-11-18)23(35)30-37)16-22-29-31-32-34(22)15-17-6-2-1-3-7-17/h1-13,37H,14-16H2,(H,30,35).
What are the key properties of N-[(1-benzyltetrazol-5-yl)methyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-2-(trifluoromethyl)benzamide?
N-[(1-benzyltetrazol-5-yl)methyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-2-(trifluoromethyl)benzamide has a molecular weight of 510.48 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-benzyltetrazol-5-yl)methyl]-N-[[4-(hydroxycarbamoyl)phenyl]methyl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 146680839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).