methyl 2-[(3S)-6-[[(3S)-7-bromo-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate

C21H17BrF3NO5 — CID 86667626

IUPACmethyl 2-[(3S)-6-[[(3S)-7-bromo-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2cc(N(C(=O)C(F)(F)F)[C@@H]3COc4c(Br)cccc43)ccc21
InChIInChI=1S/C21H17BrF3NO5/c1-29-18(27)7-11-9-30-17-8-12(5-6-13(11)17)26(20(28)21(23,24)25)16-10-31-19-14(16)3-2-4-15(19)22/h2-6,8,11,16H,7,9-10H2,1H3/t11-,16-/m1/s1
InChIKeyXIEPQGLEKSBKKE-BDJLRTHQSA-N
MW500.27 g/mol
LogP4.52
Rot. Bonds4

About methyl 2-[(3S)-6-[[(3S)-7-bromo-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate

methyl 2-[(3S)-6-[[(3S)-7-bromo-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate (PubChem CID 86667626) has the molecular formula C21H17BrF3NO5 and a molecular weight of 500.27 g/mol. Its IUPAC name is methyl 2-[(3S)-6-[[(3S)-7-bromo-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S)-6-[[(3S)-7-bromo-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate
PubChem CID86667626
Molecular FormulaC21H17BrF3NO5
Molecular Weight500.27 g/mol
Exact Mass499.02
IUPAC Namemethyl 2-[(3S)-6-[[(3S)-7-bromo-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate
SMILESCOC(=O)C[C@@H]1COc2cc(N(C(=O)C(F)(F)F)[C@@H]3COc4c(Br)cccc43)ccc21
InChIInChI=1S/C21H17BrF3NO5/c1-29-18(27)7-11-9-30-17-8-12(5-6-13(11)17)26(20(28)21(23,24)25)16-10-31-19-14(16)3-2-4-15(19)22/h2-6,8,11,16H,7,9-10H2,1H3/t11-,16-/m1/s1
InChIKeyXIEPQGLEKSBKKE-BDJLRTHQSA-N
XLogP4.52
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.27
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(3S)-6-[[(3S)-7-bromo-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[(3S)-6-[[7-(2-aminoanilino)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 86667630
methyl 2-[(3S)-6-[[(3S)-7-[(5-fluoro-2-pyridinyl)amino]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 86667659
methyl 2-[(3S)-6-[[(3S)-7-(6-fluoro-2-methylbenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 86667720
methyl 2-[(3S)-6-[[(3S)-7-[2-methyl-6-(2,2,2-trifluoroethoxy)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 86667730
methyl 2-[(3S)-6-[[(3S)-7-[2-ethyl-4-(2,2,2-trifluoroethoxy)benzimidazol-1-yl]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 86667678
2-[(3S)-6-[[(3S)-7-(5-methoxy-2-nitroanilino)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 88549322
2-[(3S)-6-[[(3S)-7-(2,3-dihydro-1,4-benzoxazin-4-yl)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 88549624
2-[(3S)-6-[[(3S)-7-[propyl(pyridin-3-yl)amino]-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 88549859
methyl 2-[(3S)-6-[[4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 123284080
2-[(3S)-6-[[(3S)-7-(2-ethoxy-6,7-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 88550210
2-[(3S)-6-[[(3S)-7-(2-ethoxy-6-fluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 88549141
2-[(3S)-6-[[(3R)-7-(2-aminoanilino)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid
CID 87280659

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S)-6-[[(3S)-7-bromo-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The IUPAC name of methyl 2-[(3S)-6-[[(3S)-7-bromo-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate (CID 86667626) is methyl 2-[(3S)-6-[[(3S)-7-bromo-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S)-6-[[(3S)-7-bromo-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S)-6-[[(3S)-7-bromo-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate is COC(=O)C[C@@H]1COc2cc(N(C(=O)C(F)(F)F)[C@@H]3COc4c(Br)cccc43)ccc21.
What is the InChIKey of methyl 2-[(3S)-6-[[(3S)-7-bromo-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate?
The InChIKey is XIEPQGLEKSBKKE-BDJLRTHQSA-N. The full InChI is InChI=1S/C21H17BrF3NO5/c1-29-18(27)7-11-9-30-17-8-12(5-6-13(11)17)26(20(28)21(23,24)25)16-10-31-19-14(16)3-2-4-15(19)22/h2-6,8,11,16H,7,9-10H2,1H3/t11-,16-/m1/s1.
What are the key properties of methyl 2-[(3S)-6-[[(3S)-7-bromo-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate?
methyl 2-[(3S)-6-[[(3S)-7-bromo-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate has a molecular weight of 500.27 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S)-6-[[(3S)-7-bromo-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate is sourced from PubChem (CID 86667626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).