1-[5-[6-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-2-yl]ethyl acetate

C21H15BrF3N5O5 — CID 142578576

IUPAC1-[5-[6-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-2-yl]ethyl acetate
SMILESCC(=O)OC(C)n1nnc(-c2cc3ccc(C(=O)Nc4ccc(OC(F)(F)F)c(Br)c4)cc3o2)n1
InChIInChI=1S/C21H15BrF3N5O5/c1-10(33-11(2)31)30-28-19(27-29-30)18-7-12-3-4-13(8-17(12)34-18)20(32)26-14-5-6-16(15(22)9-14)35-21(23,24)25/h3-10H,1-2H3,(H,26,32)
InChIKeyLEAHPKQYZCJHOH-UHFFFAOYSA-N
MW554.28 g/mol
LogP5.08
Rot. Bonds6

About 1-[5-[6-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-2-yl]ethyl acetate

1-[5-[6-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-2-yl]ethyl acetate (PubChem CID 142578576) has the molecular formula C21H15BrF3N5O5 and a molecular weight of 554.28 g/mol. Its IUPAC name is 1-[5-[6-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-2-yl]ethyl acetate.

Molecular Properties

Compound Name1-[5-[6-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-2-yl]ethyl acetate
PubChem CID142578576
Molecular FormulaC21H15BrF3N5O5
Molecular Weight554.28 g/mol
Exact Mass553.02
IUPAC Name1-[5-[6-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-2-yl]ethyl acetate
SMILESCC(=O)OC(C)n1nnc(-c2cc3ccc(C(=O)Nc4ccc(OC(F)(F)F)c(Br)c4)cc3o2)n1
InChIInChI=1S/C21H15BrF3N5O5/c1-10(33-11(2)31)30-28-19(27-29-30)18-7-12-3-4-13(8-17(12)34-18)20(32)26-14-5-6-16(15(22)9-14)35-21(23,24)25/h3-10H,1-2H3,(H,26,32)
InChIKeyLEAHPKQYZCJHOH-UHFFFAOYSA-N
XLogP5.08
TPSA121.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.28
LogP ≤ 55.08
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
[5-[6-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-1-yl]methyl 2,2-dimethylpropanoate
CID 142578543
N-[3-bromo-4-(trifluoromethoxy)phenyl]-2-methylprop-2-enamide
CID 175097026
[3-bromo-4-(trifluoromethoxy)phenyl]carbamic acid
CID 23139549
N-[3-bromo-4-(trifluoromethoxy)phenyl]-5-chlorofuran-2-carboxamide
CID 107336561
2-[3-bromo-4-(trifluoromethoxy)anilino]-N-propylacetamide
CID 107336196
2-amino-3-[3-bromo-4-(trifluoromethoxy)anilino]propanamide
CID 107336597
1-O-benzyl 4-O-[[5-[6-[[4-propyl-3-(trifluoromethyl)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-2-yl]methyl] piperazine-1,4-dicarboxylate
CID 151962918
N-(1-methylindol-6-yl)-4-(2-propan-2-yltetrazol-5-yl)benzamide
CID 75490589
4-amino-N-[3-bromo-4-(trifluoromethoxy)phenyl]-4-methylpentanamide
CID 107336495
3,4-dimethoxy-N-(2-oxochromen-6-yl)benzamide
CID 3157286
3-bromo-N-[(3-methyltriazol-4-yl)methyl]-4-(trifluoromethoxy)aniline
CID 107336003

Frequently Asked Questions

What is the IUPAC name of 1-[5-[6-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-2-yl]ethyl acetate?
The IUPAC name of 1-[5-[6-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-2-yl]ethyl acetate (CID 142578576) is 1-[5-[6-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-2-yl]ethyl acetate.
What is the SMILES notation for 1-[5-[6-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-2-yl]ethyl acetate?
The canonical SMILES for 1-[5-[6-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-2-yl]ethyl acetate is CC(=O)OC(C)n1nnc(-c2cc3ccc(C(=O)Nc4ccc(OC(F)(F)F)c(Br)c4)cc3o2)n1.
What is the InChIKey of 1-[5-[6-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-2-yl]ethyl acetate?
The InChIKey is LEAHPKQYZCJHOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15BrF3N5O5/c1-10(33-11(2)31)30-28-19(27-29-30)18-7-12-3-4-13(8-17(12)34-18)20(32)26-14-5-6-16(15(22)9-14)35-21(23,24)25/h3-10H,1-2H3,(H,26,32).
What are the key properties of 1-[5-[6-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-2-yl]ethyl acetate?
1-[5-[6-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-2-yl]ethyl acetate has a molecular weight of 554.28 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[6-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-2-yl]ethyl acetate is sourced from PubChem (CID 142578576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).