N-[4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide

C27H37FN4O3Si — CID 54404668

IUPACN-[4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide
SMILESCOc1ccc(-c2cn[nH]n2)cc1C(=O)N(C)CC(CCO[Si](C)(C)C(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C27H37FN4O3Si/c1-27(2,3)36(6,7)35-15-14-21(19-8-11-22(28)12-9-19)18-32(4)26(33)23-16-20(10-13-25(23)34-5)24-17-29-31-30-24/h8-13,16-17,21H,14-15,18H2,1-7H3,(H,29,30,31)
InChIKeyVPVQWFOAMUSWLR-UHFFFAOYSA-N
MW512.70 g/mol
LogP5.89
Rot. Bonds10

About N-[4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide

N-[4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide (PubChem CID 54404668) has the molecular formula C27H37FN4O3Si and a molecular weight of 512.70 g/mol. Its IUPAC name is N-[4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide.

Molecular Properties

Compound NameN-[4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide
PubChem CID54404668
Molecular FormulaC27H37FN4O3Si
Molecular Weight512.70 g/mol
Exact Mass512.26
IUPAC NameN-[4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide
SMILESCOc1ccc(-c2cn[nH]n2)cc1C(=O)N(C)CC(CCO[Si](C)(C)C(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C27H37FN4O3Si/c1-27(2,3)36(6,7)35-15-14-21(19-8-11-22(28)12-9-19)18-32(4)26(33)23-16-20(10-13-25(23)34-5)24-17-29-31-30-24/h8-13,16-17,21H,14-15,18H2,1-7H3,(H,29,30,31)
InChIKeyVPVQWFOAMUSWLR-UHFFFAOYSA-N
XLogP5.89
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.70
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-fluorophenyl)-4-[4-(1-prop-2-enylbenzimidazol-2-yl)-1,4-diazepan-1-yl]butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide
CID 54555178
N-[2-(3,4-dichlorophenyl)-4-[4-[1-(4,4,4-trifluorobutyl)benzimidazole-2-carbonyl]piperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide
CID 54177392
N-[2-(3,4-dichlorophenyl)-4-[4-[[1-(2,2,2-trifluoroethyl)benzimidazol-2-yl]amino]piperidin-1-yl]butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide
CID 54532828
N-[2-(4-fluorophenyl)-4-methylsulfonylbutyl]-3,4,5-trimethoxy-N-methylbenzamide
CID 15870529
4-[tert-butyl(dimethyl)silyl]oxy-2-(3-chloro-4-methoxyphenyl)butanoic acid
CID 69403957
5-fluoro-N-(2-hydroxyethyl)-2-methoxy-N-methylbenzamide
CID 110886002
methyl 2-[5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]imidazol-1-yl]-2-(3-fluoro-4-methoxyphenyl)acetate
CID 66885295
7-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dimethoxyphenyl)heptanoic acid
CID 19042101
N-[4-[tert-butyl(dimethyl)silyl]oxy-2-(3,4-dichlorophenyl)butyl]-3,4,5-trimethoxy-2-methylbenzamide
CID 57198724
N-(2-hydroxypropyl)-2-methoxy-N,5-dimethylbenzamide
CID 62334596
5-fluoro-2-methoxy-N-methyl-N-[(1S)-1-phenylethyl]benzamide
CID 166382855
N-[2-(4-fluorophenyl)ethyl]-2,3,4-trimethoxy-N-methylbenzamide
CID 60571717

Frequently Asked Questions

What is the IUPAC name of N-[4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide?
The IUPAC name of N-[4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide (CID 54404668) is N-[4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide.
What is the SMILES notation for N-[4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide?
The canonical SMILES for N-[4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide is COc1ccc(-c2cn[nH]n2)cc1C(=O)N(C)CC(CCO[Si](C)(C)C(C)(C)C)c1ccc(F)cc1.
What is the InChIKey of N-[4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide?
The InChIKey is VPVQWFOAMUSWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37FN4O3Si/c1-27(2,3)36(6,7)35-15-14-21(19-8-11-22(28)12-9-19)18-32(4)26(33)23-16-20(10-13-25(23)34-5)24-17-29-31-30-24/h8-13,16-17,21H,14-15,18H2,1-7H3,(H,29,30,31).
What are the key properties of N-[4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide?
N-[4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide has a molecular weight of 512.70 g/mol, XLogP of 5.89, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[tert-butyl(dimethyl)silyl]oxy-2-(4-fluorophenyl)butyl]-2-methoxy-N-methyl-5-(2H-triazol-4-yl)benzamide is sourced from PubChem (CID 54404668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).