[5-[6-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-1-yl]methyl 2,2-dimethylpropanoate

C23H19BrF3N5O5 — CID 142578543

IUPAC[5-[6-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-1-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1nnnc1-c1cc2ccc(C(=O)Nc3ccc(OC(F)(F)F)c(Br)c3)cc2o1
InChIInChI=1S/C23H19BrF3N5O5/c1-22(2,3)21(34)35-11-32-19(29-30-31-32)18-8-12-4-5-13(9-17(12)36-18)20(33)28-14-6-7-16(15(24)10-14)37-23(25,26)27/h4-10H,11H2,1-3H3,(H,28,33)
InChIKeyRDHASBGPUXYLBC-UHFFFAOYSA-N
MW582.33 g/mol
LogP5.55
Rot. Bonds6

About [5-[6-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-1-yl]methyl 2,2-dimethylpropanoate

[5-[6-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 142578543) has the molecular formula C23H19BrF3N5O5 and a molecular weight of 582.33 g/mol. Its IUPAC name is [5-[6-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[5-[6-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-1-yl]methyl 2,2-dimethylpropanoate
PubChem CID142578543
Molecular FormulaC23H19BrF3N5O5
Molecular Weight582.33 g/mol
Exact Mass581.05
IUPAC Name[5-[6-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-1-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCn1nnnc1-c1cc2ccc(C(=O)Nc3ccc(OC(F)(F)F)c(Br)c3)cc2o1
InChIInChI=1S/C23H19BrF3N5O5/c1-22(2,3)21(34)35-11-32-19(29-30-31-32)18-8-12-4-5-13(9-17(12)36-18)20(33)28-14-6-7-16(15(24)10-14)37-23(25,26)27/h4-10H,11H2,1-3H3,(H,28,33)
InChIKeyRDHASBGPUXYLBC-UHFFFAOYSA-N
XLogP5.55
TPSA121.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.33
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[5-[6-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-1-yl]methyl 2-methylpropanoate
CID 142578539
1-[5-[6-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-2-yl]ethyl acetate
CID 142578576
[3-bromo-4-(trifluoromethoxy)phenyl]carbamic acid
CID 23139549
N-[3-bromo-4-(trifluoromethoxy)phenyl]-2-methylprop-2-enamide
CID 175097026
4-amino-N-[3-bromo-4-(trifluoromethoxy)phenyl]-4-methylpentanamide
CID 107336495
3-bromo-4-ethoxy-N-(2-oxochromen-6-yl)benzamide
CID 40607334
2-amino-3-[3-bromo-4-(trifluoromethoxy)anilino]propanamide
CID 107336597
N-[3-bromo-4-(trifluoromethoxy)phenyl]-5-chlorofuran-2-carboxamide
CID 107336561
3-bromo-N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-4-(trifluoromethoxy)aniline
CID 107914944
3-bromo-4-methoxy-N-(1-propyltetrazol-5-yl)benzamide
CID 960223
tert-butyl 2-[3-bromo-4-(trifluoromethoxy)anilino]acetate
CID 107336246
3-bromo-N-[(3-methyltriazol-4-yl)methyl]-4-(trifluoromethoxy)aniline
CID 107336003

Frequently Asked Questions

What is the IUPAC name of [5-[6-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-1-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [5-[6-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-1-yl]methyl 2,2-dimethylpropanoate (CID 142578543) is [5-[6-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-1-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [5-[6-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-1-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [5-[6-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-1-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCn1nnnc1-c1cc2ccc(C(=O)Nc3ccc(OC(F)(F)F)c(Br)c3)cc2o1.
What is the InChIKey of [5-[6-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is RDHASBGPUXYLBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrF3N5O5/c1-22(2,3)21(34)35-11-32-19(29-30-31-32)18-8-12-4-5-13(9-17(12)36-18)20(33)28-14-6-7-16(15(24)10-14)37-23(25,26)27/h4-10H,11H2,1-3H3,(H,28,33).
What are the key properties of [5-[6-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-1-yl]methyl 2,2-dimethylpropanoate?
[5-[6-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 582.33 g/mol, XLogP of 5.55, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[6-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 142578543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).