3-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methylamino]but-3-enoic acid

C23H20F3NO3S — CID 142267469

IUPAC3-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methylamino]but-3-enoic acid
SMILESC=C(CC(=O)O)NCc1ccc(OCc2cc(-c3ccccc3)c(C(F)(F)F)s2)cc1
InChIInChI=1S/C23H20F3NO3S/c1-15(11-21(28)29)27-13-16-7-9-18(10-8-16)30-14-19-12-20(17-5-3-2-4-6-17)22(31-19)23(24,25)26/h2-10,12,27H,1,11,13-14H2,(H,28,29)
InChIKeyDRTZRHFYDFWWRI-UHFFFAOYSA-N
MW447.48 g/mol
LogP6.09
Rot. Bonds9

About 3-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methylamino]but-3-enoic acid

3-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methylamino]but-3-enoic acid (PubChem CID 142267469) has the molecular formula C23H20F3NO3S and a molecular weight of 447.48 g/mol. Its IUPAC name is 3-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methylamino]but-3-enoic acid.

Molecular Properties

Compound Name3-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methylamino]but-3-enoic acid
PubChem CID142267469
Molecular FormulaC23H20F3NO3S
Molecular Weight447.48 g/mol
Exact Mass447.11
IUPAC Name3-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methylamino]but-3-enoic acid
SMILESC=C(CC(=O)O)NCc1ccc(OCc2cc(-c3ccccc3)c(C(F)(F)F)s2)cc1
InChIInChI=1S/C23H20F3NO3S/c1-15(11-21(28)29)27-13-16-7-9-18(10-8-16)30-14-19-12-20(17-5-3-2-4-6-17)22(31-19)23(24,25)26/h2-10,12,27H,1,11,13-14H2,(H,28,29)
InChIKeyDRTZRHFYDFWWRI-UHFFFAOYSA-N
XLogP6.09
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.48
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methylamino]but-3-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]benzoyl]amino]propanoic acid
CID 24746606
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
2-amino-2-methyl-1-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]propan-1-one
CID 58020908
3-(methylamino)-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid
CID 58020495
methyl 2-hydroxy-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoate
CID 68831575
ethyl 4-[[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindole-1-carbonyl]amino]butanoate
CID 58020947
4-[(4-phenylphenoxy)methyl]-5-(trifluoromethyl)furan-2-carboxylic acid
CID 18444588
ethyl 2-[methyl-[2-oxo-2-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]acetate
CID 58020492
1-(4-phenylmethoxyphenyl)-3-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 3514022
2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-oxo-4-[5-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]-2,3-dihydroindol-1-yl]butanoic acid
CID 68830918
3-oxo-4-(4-phenylmethoxyphenyl)butanoic acid
CID 143233810

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methylamino]but-3-enoic acid?
The IUPAC name of 3-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methylamino]but-3-enoic acid (CID 142267469) is 3-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methylamino]but-3-enoic acid.
What is the SMILES notation for 3-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methylamino]but-3-enoic acid?
The canonical SMILES for 3-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methylamino]but-3-enoic acid is C=C(CC(=O)O)NCc1ccc(OCc2cc(-c3ccccc3)c(C(F)(F)F)s2)cc1.
What is the InChIKey of 3-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methylamino]but-3-enoic acid?
The InChIKey is DRTZRHFYDFWWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3NO3S/c1-15(11-21(28)29)27-13-16-7-9-18(10-8-16)30-14-19-12-20(17-5-3-2-4-6-17)22(31-19)23(24,25)26/h2-10,12,27H,1,11,13-14H2,(H,28,29).
What are the key properties of 3-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methylamino]but-3-enoic acid?
3-[[4-[[4-phenyl-5-(trifluoromethyl)thiophen-2-yl]methoxy]phenyl]methylamino]but-3-enoic acid has a molecular weight of 447.48 g/mol, XLogP of 6.09, 9 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]phenyl]methylamino]but-3-enoic acid is sourced from PubChem (CID 142267469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).