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

C29H22F5N3O6 — CID 88550210

IUPAC2-[(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
SMILESCCOc1nc2ccc(F)c(F)c2n1-c1cccc2c1OC[C@H]2N(C(=O)C(F)(F)F)c1ccc2c(c1)OC[C@H]2CC(=O)O
InChIInChI=1S/C29H22F5N3O6/c1-2-41-28-35-19-9-8-18(30)24(31)25(19)37(28)20-5-3-4-17-21(13-43-26(17)20)36(27(40)29(32,33)34)15-6-7-16-14(10-23(38)39)12-42-22(16)11-15/h3-9,11,14,21H,2,10,12-13H2,1H3,(H,38,39)/t14-,21-/m1/s1
InChIKeyAQMNCRFTJXILMT-SPLOXXLWSA-N
MW603.50 g/mol
LogP5.68
Rot. Bonds7

About 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

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 (PubChem CID 88550210) has the molecular formula C29H22F5N3O6 and a molecular weight of 603.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID88550210
Molecular FormulaC29H22F5N3O6
Molecular Weight603.50 g/mol
Exact Mass603.14
IUPAC Name2-[(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
SMILESCCOc1nc2ccc(F)c(F)c2n1-c1cccc2c1OC[C@H]2N(C(=O)C(F)(F)F)c1ccc2c(c1)OC[C@H]2CC(=O)O
InChIInChI=1S/C29H22F5N3O6/c1-2-41-28-35-19-9-8-18(30)24(31)25(19)37(28)20-5-3-4-17-21(13-43-26(17)20)36(27(40)29(32,33)34)15-6-7-16-14(10-23(38)39)12-42-22(16)11-15/h3-9,11,14,21H,2,10,12-13H2,1H3,(H,38,39)/t14-,21-/m1/s1
InChIKeyAQMNCRFTJXILMT-SPLOXXLWSA-N
XLogP5.68
TPSA103.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.50
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1nc2ccc(F)c(F)c2n1-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-6,7-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid?
The InChIKey is AQMNCRFTJXILMT-SPLOXXLWSA-N. The full InChI is InChI=1S/C29H22F5N3O6/c1-2-41-28-35-19-9-8-18(30)24(31)25(19)37(28)20-5-3-4-17-21(13-43-26(17)20)36(27(40)29(32,33)34)15-6-7-16-14(10-23(38)39)12-42-22(16)11-15/h3-9,11,14,21H,2,10,12-13H2,1H3,(H,38,39)/t14-,21-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 603.50 g/mol, XLogP of 5.68, 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-6,7-difluorobenzimidazol-1-yl)-2,3-dihydro-1-benzofuran-3-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid is sourced from PubChem (CID 88550210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).