2-[[3-[[2-[3-fluoro-2-(trifluoromethyl)phenyl]acetyl]amino]-4-methoxyphenyl]methyl]butanoic acid

C21H21F4NO4 — CID 142657407

IUPAC2-[[3-[[2-[3-fluoro-2-(trifluoromethyl)phenyl]acetyl]amino]-4-methoxyphenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(OC)c(NC(=O)Cc2cccc(F)c2C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C21H21F4NO4/c1-3-13(20(28)29)9-12-7-8-17(30-2)16(10-12)26-18(27)11-14-5-4-6-15(22)19(14)21(23,24)25/h4-8,10,13H,3,9,11H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyQWARQCPFOUCFQX-UHFFFAOYSA-N
MW427.39 g/mol
LogP4.69
Rot. Bonds8

About 2-[[3-[[2-[3-fluoro-2-(trifluoromethyl)phenyl]acetyl]amino]-4-methoxyphenyl]methyl]butanoic acid

2-[[3-[[2-[3-fluoro-2-(trifluoromethyl)phenyl]acetyl]amino]-4-methoxyphenyl]methyl]butanoic acid (PubChem CID 142657407) has the molecular formula C21H21F4NO4 and a molecular weight of 427.39 g/mol. Its IUPAC name is 2-[[3-[[2-[3-fluoro-2-(trifluoromethyl)phenyl]acetyl]amino]-4-methoxyphenyl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[3-[[2-[3-fluoro-2-(trifluoromethyl)phenyl]acetyl]amino]-4-methoxyphenyl]methyl]butanoic acid
PubChem CID142657407
Molecular FormulaC21H21F4NO4
Molecular Weight427.39 g/mol
Exact Mass427.14
IUPAC Name2-[[3-[[2-[3-fluoro-2-(trifluoromethyl)phenyl]acetyl]amino]-4-methoxyphenyl]methyl]butanoic acid
SMILESCCC(Cc1ccc(OC)c(NC(=O)Cc2cccc(F)c2C(F)(F)F)c1)C(=O)O
InChIInChI=1S/C21H21F4NO4/c1-3-13(20(28)29)9-12-7-8-17(30-2)16(10-12)26-18(27)11-14-5-4-6-15(22)19(14)21(23,24)25/h4-8,10,13H,3,9,11H2,1-2H3,(H,26,27)(H,28,29)
InChIKeyQWARQCPFOUCFQX-UHFFFAOYSA-N
XLogP4.69
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.39
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[3-[[2-[3-fluoro-2-(trifluoromethyl)phenyl]acetyl]amino]-4-methoxyphenyl]methyl]butanoic acid with MolForge

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Related Compounds

2-[[4-methoxy-3-[2-[2-methyl-4-(trifluoromethyl)anilino]-2-oxoethyl]phenyl]methyl]butanoic acid
CID 22494205
2-[[4-methoxy-3-[[[4-(trifluoromethyl)phenyl]methylamino]methylamino]phenyl]methyl]butanoic acid
CID 151797621
2-[[4-methoxy-3-[[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)acetyl]amino]phenyl]methyl]butanoic acid
CID 22494098
N-(2,5-dimethoxyphenyl)-2-(2-fluorophenyl)acetamide
CID 1228251
2-[[4-methoxy-3-[(2-methoxyphenyl)methylcarbamoyl]phenyl]methyl]butanoic acid
CID 11760451
2-[[3-[3-[[[2-fluoro-4-(trifluoromethyl)benzoyl]amino]methyl]-4-methoxyphenyl]phenyl]methyl]butanoic acid
CID 59218928
2-[(3-tert-butyl-4-methoxyphenyl)methyl]butanoic acid
CID 116930605
2-[(2-fluoro-3-methoxyphenyl)methyl]butanoic acid
CID 104792787
2-[[3-[(4-fluorophenyl)methylcarbamoyl]-4-methoxyphenyl]methyl]butanoic acid
CID 20777225
2-[(4-hydroxy-3-methoxyphenyl)methyl]butanoic acid
CID 21120243
N-(5-fluoro-2-methoxyphenyl)-2-(3-fluorophenyl)acetamide
CID 110776591
2-[(4-methoxy-3-phenylmethoxyphenyl)methyl]butanoic acid
CID 175151387

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[2-[3-fluoro-2-(trifluoromethyl)phenyl]acetyl]amino]-4-methoxyphenyl]methyl]butanoic acid?
The IUPAC name of 2-[[3-[[2-[3-fluoro-2-(trifluoromethyl)phenyl]acetyl]amino]-4-methoxyphenyl]methyl]butanoic acid (CID 142657407) is 2-[[3-[[2-[3-fluoro-2-(trifluoromethyl)phenyl]acetyl]amino]-4-methoxyphenyl]methyl]butanoic acid.
What is the SMILES notation for 2-[[3-[[2-[3-fluoro-2-(trifluoromethyl)phenyl]acetyl]amino]-4-methoxyphenyl]methyl]butanoic acid?
The canonical SMILES for 2-[[3-[[2-[3-fluoro-2-(trifluoromethyl)phenyl]acetyl]amino]-4-methoxyphenyl]methyl]butanoic acid is CCC(Cc1ccc(OC)c(NC(=O)Cc2cccc(F)c2C(F)(F)F)c1)C(=O)O.
What is the InChIKey of 2-[[3-[[2-[3-fluoro-2-(trifluoromethyl)phenyl]acetyl]amino]-4-methoxyphenyl]methyl]butanoic acid?
The InChIKey is QWARQCPFOUCFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4NO4/c1-3-13(20(28)29)9-12-7-8-17(30-2)16(10-12)26-18(27)11-14-5-4-6-15(22)19(14)21(23,24)25/h4-8,10,13H,3,9,11H2,1-2H3,(H,26,27)(H,28,29).
What are the key properties of 2-[[3-[[2-[3-fluoro-2-(trifluoromethyl)phenyl]acetyl]amino]-4-methoxyphenyl]methyl]butanoic acid?
2-[[3-[[2-[3-fluoro-2-(trifluoromethyl)phenyl]acetyl]amino]-4-methoxyphenyl]methyl]butanoic acid has a molecular weight of 427.39 g/mol, XLogP of 4.69, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[2-[3-fluoro-2-(trifluoromethyl)phenyl]acetyl]amino]-4-methoxyphenyl]methyl]butanoic acid is sourced from PubChem (CID 142657407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).