2-[(3S)-6-[[2-methyl-3-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid

C31H30F3N3O4 — CID 67129283

IUPAC2-[(3S)-6-[[2-methyl-3-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid
SMILESCc1c(CNc2ccc3c(c2)OC[C@H]3C(C)C(=O)O)cccc1-n1c([C@H]2CCCO2)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C31H30F3N3O4/c1-17-19(15-35-21-9-10-22-23(18(2)30(38)39)16-41-28(22)14-21)5-3-6-25(17)37-26-11-8-20(31(32,33)34)13-24(26)36-29(37)27-7-4-12-40-27/h3,5-6,8-11,13-14,18,23,27,35H,4,7,12,15-16H2,1-2H3,(H,38,39)/t18?,23-,27+/m0/s1
InChIKeyRUZSVFSVJUEMHH-BYRPMQLQSA-N
MW565.59 g/mol
LogP7.01
Rot. Bonds7

About 2-[(3S)-6-[[2-methyl-3-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid

2-[(3S)-6-[[2-methyl-3-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid (PubChem CID 67129283) has the molecular formula C31H30F3N3O4 and a molecular weight of 565.59 g/mol. Its IUPAC name is 2-[(3S)-6-[[2-methyl-3-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid.

Molecular Properties

Compound Name2-[(3S)-6-[[2-methyl-3-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid
PubChem CID67129283
Molecular FormulaC31H30F3N3O4
Molecular Weight565.59 g/mol
Exact Mass565.22
IUPAC Name2-[(3S)-6-[[2-methyl-3-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid
SMILESCc1c(CNc2ccc3c(c2)OC[C@H]3C(C)C(=O)O)cccc1-n1c([C@H]2CCCO2)nc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C31H30F3N3O4/c1-17-19(15-35-21-9-10-22-23(18(2)30(38)39)16-41-28(22)14-21)5-3-6-25(17)37-26-11-8-20(31(32,33)34)13-24(26)36-29(37)27-7-4-12-40-27/h3,5-6,8-11,13-14,18,23,27,35H,4,7,12,15-16H2,1-2H3,(H,38,39)/t18?,23-,27+/m0/s1
InChIKeyRUZSVFSVJUEMHH-BYRPMQLQSA-N
XLogP7.01
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.59
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[(3S)-6-[[2-methyl-3-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-6-[[2-methyl-3-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid?
The IUPAC name of 2-[(3S)-6-[[2-methyl-3-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid (CID 67129283) is 2-[(3S)-6-[[2-methyl-3-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid.
What is the SMILES notation for 2-[(3S)-6-[[2-methyl-3-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid?
The canonical SMILES for 2-[(3S)-6-[[2-methyl-3-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid is Cc1c(CNc2ccc3c(c2)OC[C@H]3C(C)C(=O)O)cccc1-n1c([C@H]2CCCO2)nc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 2-[(3S)-6-[[2-methyl-3-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid?
The InChIKey is RUZSVFSVJUEMHH-BYRPMQLQSA-N. The full InChI is InChI=1S/C31H30F3N3O4/c1-17-19(15-35-21-9-10-22-23(18(2)30(38)39)16-41-28(22)14-21)5-3-6-25(17)37-26-11-8-20(31(32,33)34)13-24(26)36-29(37)27-7-4-12-40-27/h3,5-6,8-11,13-14,18,23,27,35H,4,7,12,15-16H2,1-2H3,(H,38,39)/t18?,23-,27+/m0/s1.
What are the key properties of 2-[(3S)-6-[[2-methyl-3-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid?
2-[(3S)-6-[[2-methyl-3-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid has a molecular weight of 565.59 g/mol, XLogP of 7.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-6-[[2-methyl-3-[2-[(2R)-oxolan-2-yl]-5-(trifluoromethyl)benzimidazol-1-yl]phenyl]methylamino]-2,3-dihydro-1-benzofuran-3-yl]propanoic acid is sourced from PubChem (CID 67129283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).