2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]-[2-(dimethylamino)ethyl]amino]acetic acid;2,2,2-trifluoroacetic acid

C30H27F5N2O7 — CID 118872855

IUPAC2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]-[2-(dimethylamino)ethyl]amino]acetic acid;2,2,2-trifluoroacetic acid
SMILESCN(C)CCN(CC(=O)O)C(=O)c1cccc(COc2ccc(-c3cc(F)c(F)c4ccoc34)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H26F2N2O5.C2HF3O2/c1-31(2)11-12-32(16-25(33)34)28(35)20-5-3-4-18(14-20)17-37-21-8-6-19(7-9-21)23-15-24(29)26(30)22-10-13-36-27(22)23;3-2(4,5)1(6)7/h3-10,13-15H,11-12,16-17H2,1-2H3,(H,33,34);(H,6,7)
InChIKeyVOQJZHXHZQBUQP-UHFFFAOYSA-N
MW622.54 g/mol
LogP5.68
Rot. Bonds10

About 2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]-[2-(dimethylamino)ethyl]amino]acetic acid;2,2,2-trifluoroacetic acid

2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]-[2-(dimethylamino)ethyl]amino]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 118872855) has the molecular formula C30H27F5N2O7 and a molecular weight of 622.54 g/mol. Its IUPAC name is 2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]-[2-(dimethylamino)ethyl]amino]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]-[2-(dimethylamino)ethyl]amino]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID118872855
Molecular FormulaC30H27F5N2O7
Molecular Weight622.54 g/mol
Exact Mass622.17
IUPAC Name2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]-[2-(dimethylamino)ethyl]amino]acetic acid;2,2,2-trifluoroacetic acid
SMILESCN(C)CCN(CC(=O)O)C(=O)c1cccc(COc2ccc(-c3cc(F)c(F)c4ccoc34)cc2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H26F2N2O5.C2HF3O2/c1-31(2)11-12-32(16-25(33)34)28(35)20-5-3-4-18(14-20)17-37-21-8-6-19(7-9-21)23-15-24(29)26(30)22-10-13-36-27(22)23;3-2(4,5)1(6)7/h3-10,13-15H,11-12,16-17H2,1-2H3,(H,33,34);(H,6,7)
InChIKeyVOQJZHXHZQBUQP-UHFFFAOYSA-N
XLogP5.68
TPSA120.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.54
LogP ≤ 55.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoic acid
CID 90384393
2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]phenyl]methyl-(piperidin-4-ylmethyl)amino]acetic acid;2,2,2-trifluoroacetic acid
CID 118872693
2-[2-(diethylamino)ethyl-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid
CID 118872662
(2S)-1-[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 71565705
2-[(2-amino-2-oxoethyl)-[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]amino]acetic acid
CID 118872754
2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]phenyl]methyl-(2-oxopyrrolidin-3-yl)amino]acetic acid
CID 118913550
[2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-[2-(methylamino)ethyl]amino]acetyl] 2,2,2-trifluoroacetate
CID 118872714
2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(1,3-oxazol-5-ylmethyl)amino]acetic acid
CID 118872858
[2-[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]-N-(piperidin-4-ylmethyl)anilino]acetyl] 2,2,2-trifluoroacetate
CID 118872696
2-[tert-butyl-[3-[[4-(4,5-difluoro-2-methoxyphenyl)phenoxy]methyl]benzoyl]amino]acetic acid
CID 52933305
[2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(2-pyrrolidin-1-ylethyl)amino]acetyl] 2,2,2-trifluoroacetate
CID 118872639
2-[[3-[[4-(4,5-difluoro-2-methylsulfanylphenyl)phenoxy]methyl]benzoyl]-(piperidin-3-ylmethyl)amino]acetic acid
CID 118872893

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]-[2-(dimethylamino)ethyl]amino]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]-[2-(dimethylamino)ethyl]amino]acetic acid;2,2,2-trifluoroacetic acid (CID 118872855) is 2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]-[2-(dimethylamino)ethyl]amino]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]-[2-(dimethylamino)ethyl]amino]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]-[2-(dimethylamino)ethyl]amino]acetic acid;2,2,2-trifluoroacetic acid is CN(C)CCN(CC(=O)O)C(=O)c1cccc(COc2ccc(-c3cc(F)c(F)c4ccoc34)cc2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]-[2-(dimethylamino)ethyl]amino]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is VOQJZHXHZQBUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N2O5.C2HF3O2/c1-31(2)11-12-32(16-25(33)34)28(35)20-5-3-4-18(14-20)17-37-21-8-6-19(7-9-21)23-15-24(29)26(30)22-10-13-36-27(22)23;3-2(4,5)1(6)7/h3-10,13-15H,11-12,16-17H2,1-2H3,(H,33,34);(H,6,7).
What are the key properties of 2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]-[2-(dimethylamino)ethyl]amino]acetic acid;2,2,2-trifluoroacetic acid?
2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]-[2-(dimethylamino)ethyl]amino]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 622.54 g/mol, XLogP of 5.68, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[4-(4,5-difluoro-1-benzofuran-7-yl)phenoxy]methyl]benzoyl]-[2-(dimethylamino)ethyl]amino]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118872855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).