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

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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).