2-[[2-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid

C31H32F3NO4 — CID 129458698

IUPAC2-[[2-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid
SMILESCC(C)c1ccc(C[C@]2(C)Cc3cc(CC(=O)N(CC(=O)O)Cc4cccc(C(F)(F)F)c4)ccc3O2)cc1
InChIInChI=1S/C31H32F3NO4/c1-20(2)24-10-7-21(8-11-24)16-30(3)17-25-13-22(9-12-27(25)39-30)15-28(36)35(19-29(37)38)18-23-5-4-6-26(14-23)31(32,33)34/h4-14,20H,15-19H2,1-3H3,(H,37,38)/t30-/m1/s1
InChIKeyUUXQNPYWDMXMNH-SSEXGKCCSA-N
MW539.59 g/mol
LogP6.42
Rot. Bonds9

About 2-[[2-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid

2-[[2-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid (PubChem CID 129458698) has the molecular formula C31H32F3NO4 and a molecular weight of 539.59 g/mol. Its IUPAC name is 2-[[2-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid
PubChem CID129458698
Molecular FormulaC31H32F3NO4
Molecular Weight539.59 g/mol
Exact Mass539.23
IUPAC Name2-[[2-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid
SMILESCC(C)c1ccc(C[C@]2(C)Cc3cc(CC(=O)N(CC(=O)O)Cc4cccc(C(F)(F)F)c4)ccc3O2)cc1
InChIInChI=1S/C31H32F3NO4/c1-20(2)24-10-7-21(8-11-24)16-30(3)17-25-13-22(9-12-27(25)39-30)15-28(36)35(19-29(37)38)18-23-5-4-6-26(14-23)31(32,33)34/h4-14,20H,15-19H2,1-3H3,(H,37,38)/t30-/m1/s1
InChIKeyUUXQNPYWDMXMNH-SSEXGKCCSA-N
XLogP6.42
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.59
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[[2-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid with MolForge

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Related Compounds

2-[[2-[(2S)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 129454518
2-[(3-chloro-4-fluorophenyl)methyl-[2-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
CID 129457641
2-[(2,3-difluorophenyl)methyl-[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
CID 110165317
2-[2-(3-methylphenyl)ethyl-[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
CID 110165261
2-[3-[(2R)-2-[(2-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]propanoyl-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 124947539
2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetic acid
CID 110161305
2-[2-(2-methylphenyl)ethyl-[2-[(2S)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
CID 124991987
3-[[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]-(2-phenylethyl)amino]propanoic acid
CID 110165275
2-[[2-[(2S)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(3-fluorophenyl)methyl]amino]acetic acid
CID 124976684
2-[[2-[(2R)-2-[(4-chloro-3-fluorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-yl]acetyl]-[(3-chlorophenyl)methyl]amino]acetic acid
CID 124980035
2-[2-(4-methoxyphenyl)ethyl-[2-[2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]amino]acetic acid
CID 110165327
2-[[2-[(2,3-dichlorophenyl)methyl]-2-methyl-3H-1-benzofuran-5-carbonyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid
CID 175655059

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The IUPAC name of 2-[[2-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid (CID 129458698) is 2-[[2-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid is CC(C)c1ccc(C[C@]2(C)Cc3cc(CC(=O)N(CC(=O)O)Cc4cccc(C(F)(F)F)c4)ccc3O2)cc1.
What is the InChIKey of 2-[[2-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
The InChIKey is UUXQNPYWDMXMNH-SSEXGKCCSA-N. The full InChI is InChI=1S/C31H32F3NO4/c1-20(2)24-10-7-21(8-11-24)16-30(3)17-25-13-22(9-12-27(25)39-30)15-28(36)35(19-29(37)38)18-23-5-4-6-26(14-23)31(32,33)34/h4-14,20H,15-19H2,1-3H3,(H,37,38)/t30-/m1/s1.
What are the key properties of 2-[[2-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid?
2-[[2-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid has a molecular weight of 539.59 g/mol, XLogP of 6.42, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2R)-2-methyl-2-[(4-propan-2-ylphenyl)methyl]-3H-1-benzofuran-5-yl]acetyl]-[[3-(trifluoromethyl)phenyl]methyl]amino]acetic acid is sourced from PubChem (CID 129458698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).