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

C22H17BrF3N5O5 — CID 142578539

IUPAC[5-[6-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-1-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCn1nnnc1-c1cc2ccc(C(=O)Nc3ccc(OC(F)(F)F)c(Br)c3)cc2o1
InChIInChI=1S/C22H17BrF3N5O5/c1-11(2)21(33)34-10-31-19(28-29-30-31)18-7-12-3-4-13(8-17(12)35-18)20(32)27-14-5-6-16(15(23)9-14)36-22(24,25)26/h3-9,11H,10H2,1-2H3,(H,27,32)
InChIKeyUPMKHYJWSRZEBE-UHFFFAOYSA-N
MW568.31 g/mol
LogP5.16
Rot. Bonds7

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

[5-[6-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-1-yl]methyl 2-methylpropanoate (PubChem CID 142578539) has the molecular formula C22H17BrF3N5O5 and a molecular weight of 568.31 g/mol. Its IUPAC name is [5-[6-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-1-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[5-[6-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-1-yl]methyl 2-methylpropanoate
PubChem CID142578539
Molecular FormulaC22H17BrF3N5O5
Molecular Weight568.31 g/mol
Exact Mass567.04
IUPAC Name[5-[6-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-1-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)OCn1nnnc1-c1cc2ccc(C(=O)Nc3ccc(OC(F)(F)F)c(Br)c3)cc2o1
InChIInChI=1S/C22H17BrF3N5O5/c1-11(2)21(33)34-10-31-19(28-29-30-31)18-7-12-3-4-13(8-17(12)35-18)20(32)27-14-5-6-16(15(23)9-14)36-22(24,25)26/h3-9,11H,10H2,1-2H3,(H,27,32)
InChIKeyUPMKHYJWSRZEBE-UHFFFAOYSA-N
XLogP5.16
TPSA121.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.31
LogP ≤ 55.16
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 2,2-dimethylpropanoate
CID 142578543
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
5-amino-N-[3-bromo-4-(trifluoromethoxy)phenyl]hexanamide
CID 107336414
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
4-amino-N-[3-bromo-4-(trifluoromethoxy)phenyl]-4-methylpentanamide
CID 107336495
4-(difluoromethoxy)-3-methoxy-N-[3-(1-methyltetrazol-5-yl)phenyl]benzamide
CID 41357494
6-N-[4-propyl-3-(trifluoromethyl)phenyl]-1-benzofuran-2,6-dicarboxamide
CID 142578444
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

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-methylpropanoate?
The IUPAC name of [5-[6-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-1-yl]methyl 2-methylpropanoate (CID 142578539) is [5-[6-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-1-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [5-[6-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-1-yl]methyl 2-methylpropanoate?
The canonical SMILES for [5-[6-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-1-yl]methyl 2-methylpropanoate is CC(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-methylpropanoate?
The InChIKey is UPMKHYJWSRZEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrF3N5O5/c1-11(2)21(33)34-10-31-19(28-29-30-31)18-7-12-3-4-13(8-17(12)35-18)20(32)27-14-5-6-16(15(23)9-14)36-22(24,25)26/h3-9,11H,10H2,1-2H3,(H,27,32).
What are the key properties of [5-[6-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-1-yl]methyl 2-methylpropanoate?
[5-[6-[[3-bromo-4-(trifluoromethoxy)phenyl]carbamoyl]-1-benzofuran-2-yl]tetrazol-1-yl]methyl 2-methylpropanoate has a molecular weight of 568.31 g/mol, XLogP of 5.16, 7 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-methylpropanoate is sourced from PubChem (CID 142578539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).