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

C29H23F4N3O6 — CID 88549141

IUPAC2-[(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
SMILESCCOc1nc2ccc(F)cc2n1-c1cccc2c1OC[C@H]2N(C(=O)C(F)(F)F)c1ccc2c(c1)OC[C@H]2CC(=O)O
InChIInChI=1S/C29H23F4N3O6/c1-2-40-28-34-20-9-6-16(30)11-22(20)36(28)21-5-3-4-19-23(14-42-26(19)21)35(27(39)29(31,32)33)17-7-8-18-15(10-25(37)38)13-41-24(18)12-17/h3-9,11-12,15,23H,2,10,13-14H2,1H3,(H,37,38)/t15-,23-/m1/s1
InChIKeyDFVKRSROKVDPFD-IQMFZBJNSA-N
MW585.51 g/mol
LogP5.54
Rot. Bonds7

About 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

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 (PubChem CID 88549141) has the molecular formula C29H23F4N3O6 and a molecular weight of 585.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID88549141
Molecular FormulaC29H23F4N3O6
Molecular Weight585.51 g/mol
Exact Mass585.15
IUPAC Name2-[(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
SMILESCCOc1nc2ccc(F)cc2n1-c1cccc2c1OC[C@H]2N(C(=O)C(F)(F)F)c1ccc2c(c1)OC[C@H]2CC(=O)O
InChIInChI=1S/C29H23F4N3O6/c1-2-40-28-34-20-9-6-16(30)11-22(20)36(28)21-5-3-4-19-23(14-42-26(19)21)35(27(39)29(31,32)33)17-7-8-18-15(10-25(37)38)13-41-24(18)12-17/h3-9,11-12,15,23H,2,10,13-14H2,1H3,(H,37,38)/t15-,23-/m1/s1
InChIKeyDFVKRSROKVDPFD-IQMFZBJNSA-N
XLogP5.54
TPSA103.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.51
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1nc2ccc(F)cc2n1-c1cccc2c1OC[C@H]2N(C(=O)C(F)(F)F)c1ccc2c(c1)OC[C@H]2CC(=O)O.
What is the InChIKey of 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?
The InChIKey is DFVKRSROKVDPFD-IQMFZBJNSA-N. The full InChI is InChI=1S/C29H23F4N3O6/c1-2-40-28-34-20-9-6-16(30)11-22(20)36(28)21-5-3-4-19-23(14-42-26(19)21)35(27(39)29(31,32)33)17-7-8-18-15(10-25(37)38)13-41-24(18)12-17/h3-9,11-12,15,23H,2,10,13-14H2,1H3,(H,37,38)/t15-,23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 585.51 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 88549141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).