2-[4-methoxy-3-[2-[(3-oxobutylamino)methyl]-4-(trifluoromethyl)phenyl]phenyl]-2-methylbutanoic acid

C24H28F3NO4 — CID 142785861

IUPAC2-[4-methoxy-3-[2-[(3-oxobutylamino)methyl]-4-(trifluoromethyl)phenyl]phenyl]-2-methylbutanoic acid
SMILESCCC(C)(C(=O)O)c1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CNCCC(C)=O)c1
InChIInChI=1S/C24H28F3NO4/c1-5-23(3,22(30)31)17-7-9-21(32-4)20(13-17)19-8-6-18(24(25,26)27)12-16(19)14-28-11-10-15(2)29/h6-9,12-13,28H,5,10-11,14H2,1-4H3,(H,30,31)
InChIKeyHEWRAGBKHNUPFN-UHFFFAOYSA-N
MW451.49 g/mol
LogP5.20
Rot. Bonds10

About 2-[4-methoxy-3-[2-[(3-oxobutylamino)methyl]-4-(trifluoromethyl)phenyl]phenyl]-2-methylbutanoic acid

2-[4-methoxy-3-[2-[(3-oxobutylamino)methyl]-4-(trifluoromethyl)phenyl]phenyl]-2-methylbutanoic acid (PubChem CID 142785861) has the molecular formula C24H28F3NO4 and a molecular weight of 451.49 g/mol. Its IUPAC name is 2-[4-methoxy-3-[2-[(3-oxobutylamino)methyl]-4-(trifluoromethyl)phenyl]phenyl]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[4-methoxy-3-[2-[(3-oxobutylamino)methyl]-4-(trifluoromethyl)phenyl]phenyl]-2-methylbutanoic acid
PubChem CID142785861
Molecular FormulaC24H28F3NO4
Molecular Weight451.49 g/mol
Exact Mass451.20
IUPAC Name2-[4-methoxy-3-[2-[(3-oxobutylamino)methyl]-4-(trifluoromethyl)phenyl]phenyl]-2-methylbutanoic acid
SMILESCCC(C)(C(=O)O)c1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CNCCC(C)=O)c1
InChIInChI=1S/C24H28F3NO4/c1-5-23(3,22(30)31)17-7-9-21(32-4)20(13-17)19-8-6-18(24(25,26)27)12-16(19)14-28-11-10-15(2)29/h6-9,12-13,28H,5,10-11,14H2,1-4H3,(H,30,31)
InChIKeyHEWRAGBKHNUPFN-UHFFFAOYSA-N
XLogP5.20
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.49
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[2-[5-(carboxymethyl)-2-methoxyphenyl]-5-(trifluoromethyl)phenyl]-2-[3-[2-(ethylaminomethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]propanoic acid
CID 87355290
2-[3-[2-[[[4-(4-chlorophenoxy)-4-methyl-3-oxopentyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 142785796
ethyl 2-[4-methoxy-3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]phenyl]propanoate
CID 66606832
[[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylamino] acetate
CID 150996370
2-[4-methoxy-3-[4-(methoxycarbonylamino)-2-[(3-oxobutylamino)methyl]phenyl]phenyl]acetic acid
CID 142785782
2-[3-[2-(methanesulfonamidomethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 68719607
5-[2-methoxy-5-(trifluoromethyl)phenyl]pentan-2-one
CID 83921023
ethyl 2-[3-[2-[(benzylcarbamoylamino)methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetate
CID 66606742
[2-(2-methoxy-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methyl-methylcarbamic acid
CID 68873856
2-[3-[2-[[[[benzyl(ethyl)amino]-hydroxymethyl]amino]methyl]-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 143845580
2-[3-[2-[[(3-oxo-3-phenylmethoxypropyl)amino]methyl]-4-(trifluoromethyl)phenyl]-4-phenylmethoxyphenyl]acetic acid
CID 66605529
2-[3-[2-(tert-butylsulfonylmethyl)-4-(trifluoromethyl)phenyl]-4-methoxyphenyl]acetic acid
CID 45280405

Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-3-[2-[(3-oxobutylamino)methyl]-4-(trifluoromethyl)phenyl]phenyl]-2-methylbutanoic acid?
The IUPAC name of 2-[4-methoxy-3-[2-[(3-oxobutylamino)methyl]-4-(trifluoromethyl)phenyl]phenyl]-2-methylbutanoic acid (CID 142785861) is 2-[4-methoxy-3-[2-[(3-oxobutylamino)methyl]-4-(trifluoromethyl)phenyl]phenyl]-2-methylbutanoic acid.
What is the SMILES notation for 2-[4-methoxy-3-[2-[(3-oxobutylamino)methyl]-4-(trifluoromethyl)phenyl]phenyl]-2-methylbutanoic acid?
The canonical SMILES for 2-[4-methoxy-3-[2-[(3-oxobutylamino)methyl]-4-(trifluoromethyl)phenyl]phenyl]-2-methylbutanoic acid is CCC(C)(C(=O)O)c1ccc(OC)c(-c2ccc(C(F)(F)F)cc2CNCCC(C)=O)c1.
What is the InChIKey of 2-[4-methoxy-3-[2-[(3-oxobutylamino)methyl]-4-(trifluoromethyl)phenyl]phenyl]-2-methylbutanoic acid?
The InChIKey is HEWRAGBKHNUPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3NO4/c1-5-23(3,22(30)31)17-7-9-21(32-4)20(13-17)19-8-6-18(24(25,26)27)12-16(19)14-28-11-10-15(2)29/h6-9,12-13,28H,5,10-11,14H2,1-4H3,(H,30,31).
What are the key properties of 2-[4-methoxy-3-[2-[(3-oxobutylamino)methyl]-4-(trifluoromethyl)phenyl]phenyl]-2-methylbutanoic acid?
2-[4-methoxy-3-[2-[(3-oxobutylamino)methyl]-4-(trifluoromethyl)phenyl]phenyl]-2-methylbutanoic acid has a molecular weight of 451.49 g/mol, XLogP of 5.20, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-3-[2-[(3-oxobutylamino)methyl]-4-(trifluoromethyl)phenyl]phenyl]-2-methylbutanoic acid is sourced from PubChem (CID 142785861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).