3-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]benzoyl]amino]propanoic acid

C22H18F3NO4S — CID 24746606

IUPAC3-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(OCc2cc(-c3ccccc3)c(C(F)(F)F)s2)cc1
InChIInChI=1S/C22H18F3NO4S/c23-22(24,25)20-18(14-4-2-1-3-5-14)12-17(31-20)13-30-16-8-6-15(7-9-16)21(29)26-11-10-19(27)28/h1-9,12H,10-11,13H2,(H,26,29)(H,27,28)
InChIKeyIVVFUNHWUYZBQY-UHFFFAOYSA-N
MW449.45 g/mol
LogP5.22
Rot. Bonds8

About 3-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]benzoyl]amino]propanoic acid

3-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]benzoyl]amino]propanoic acid (PubChem CID 24746606) has the molecular formula C22H18F3NO4S and a molecular weight of 449.45 g/mol. Its IUPAC name is 3-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]benzoyl]amino]propanoic acid
PubChem CID24746606
Molecular FormulaC22H18F3NO4S
Molecular Weight449.45 g/mol
Exact Mass449.09
IUPAC Name3-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]benzoyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)c1ccc(OCc2cc(-c3ccccc3)c(C(F)(F)F)s2)cc1
InChIInChI=1S/C22H18F3NO4S/c23-22(24,25)20-18(14-4-2-1-3-5-14)12-17(31-20)13-30-16-8-6-15(7-9-16)21(29)26-11-10-19(27)28/h1-9,12H,10-11,13H2,(H,26,29)(H,27,28)
InChIKeyIVVFUNHWUYZBQY-UHFFFAOYSA-N
XLogP5.22
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.45
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methylamino]but-3-enoic acid
CID 142267469
(3S)-3-methyl-4-oxo-4-[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]anilino]butanoic acid
CID 24746104
2-[2-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methylamino]cyclohexyl]acetic acid
CID 59781684
2-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methyl]isoindole-1,3-dione
CID 69253005
ethyl 4-[[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carbonyl]amino]butanoate
CID 58020947
3-[[4-[6-(4-phenylmethoxyphenoxy)hexyl]benzoyl]amino]propanoic acid
CID 67485301
3-[[4-[5-[4-[4-(trifluoromethyl)phenyl]phenoxy]pentyl]benzoyl]amino]propanoic acid
CID 67485213
3-[[4-[[3,5-bis[4-(trifluoromethoxy)phenyl]phenoxy]methyl]benzoyl]amino]propanoic acid
CID 11852244
3-[[4-[1-(4-phenylmethoxyphenyl)-4-(trifluoromethyl)cyclohexyl]benzoyl]amino]propanoic acid
CID 24831278
methyl 2-hydroxy-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoate
CID 68831575
3-[[4-[[2-[4-(trifluoromethoxy)phenyl]-5-[4-(trifluoromethylamino)phenyl]-4-pyridinyl]methoxy]benzoyl]amino]propanoic acid
CID 143297970
N-(2-hydroxyethyl)-4-phenylmethoxybenzamide
CID 10825986

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]benzoyl]amino]propanoic acid?
The IUPAC name of 3-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]benzoyl]amino]propanoic acid (CID 24746606) is 3-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]benzoyl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]benzoyl]amino]propanoic acid?
The canonical SMILES for 3-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]benzoyl]amino]propanoic acid is O=C(O)CCNC(=O)c1ccc(OCc2cc(-c3ccccc3)c(C(F)(F)F)s2)cc1.
What is the InChIKey of 3-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]benzoyl]amino]propanoic acid?
The InChIKey is IVVFUNHWUYZBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO4S/c23-22(24,25)20-18(14-4-2-1-3-5-14)12-17(31-20)13-30-16-8-6-15(7-9-16)21(29)26-11-10-19(27)28/h1-9,12H,10-11,13H2,(H,26,29)(H,27,28).
What are the key properties of 3-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]benzoyl]amino]propanoic acid?
3-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]benzoyl]amino]propanoic acid has a molecular weight of 449.45 g/mol, XLogP of 5.22, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]benzoyl]amino]propanoic acid is sourced from PubChem (CID 24746606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).