(3S)-2-methyl-3-(1,2-oxazol-3-yl)-3-[4-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid

C25H20F3NO4S — CID 67330368

IUPAC(3S)-2-methyl-3-(1,2-oxazol-3-yl)-3-[4-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid
SMILESCC(C(=O)O)[C@@H](c1ccc(OCc2ccc(-c3ccc(C(F)(F)F)cc3)s2)cc1)c1ccon1
InChIInChI=1S/C25H20F3NO4S/c1-15(24(30)31)23(21-12-13-33-29-21)17-4-8-19(9-5-17)32-14-20-10-11-22(34-20)16-2-6-18(7-3-16)25(26,27)28/h2-13,15,23H,14H2,1H3,(H,30,31)/t15?,23-/m0/s1
InChIKeyXSDOHQIIUQVXCZ-GMTBNIFVSA-N
MW487.50 g/mol
LogP6.85
Rot. Bonds8

About (3S)-2-methyl-3-(1,2-oxazol-3-yl)-3-[4-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid

(3S)-2-methyl-3-(1,2-oxazol-3-yl)-3-[4-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid (PubChem CID 67330368) has the molecular formula C25H20F3NO4S and a molecular weight of 487.50 g/mol. Its IUPAC name is (3S)-2-methyl-3-(1,2-oxazol-3-yl)-3-[4-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-2-methyl-3-(1,2-oxazol-3-yl)-3-[4-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid
PubChem CID67330368
Molecular FormulaC25H20F3NO4S
Molecular Weight487.50 g/mol
Exact Mass487.11
IUPAC Name(3S)-2-methyl-3-(1,2-oxazol-3-yl)-3-[4-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid
SMILESCC(C(=O)O)[C@@H](c1ccc(OCc2ccc(-c3ccc(C(F)(F)F)cc3)s2)cc1)c1ccon1
InChIInChI=1S/C25H20F3NO4S/c1-15(24(30)31)23(21-12-13-33-29-21)17-4-8-19(9-5-17)32-14-20-10-11-22(34-20)16-2-6-18(7-3-16)25(26,27)28/h2-13,15,23H,14H2,1H3,(H,30,31)/t15?,23-/m0/s1
InChIKeyXSDOHQIIUQVXCZ-GMTBNIFVSA-N
XLogP6.85
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.50
LogP ≤ 56.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-methyl-3-(1,2-oxazol-3-yl)-3-[4-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of (3S)-2-methyl-3-(1,2-oxazol-3-yl)-3-[4-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid (CID 67330368) is (3S)-2-methyl-3-(1,2-oxazol-3-yl)-3-[4-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for (3S)-2-methyl-3-(1,2-oxazol-3-yl)-3-[4-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for (3S)-2-methyl-3-(1,2-oxazol-3-yl)-3-[4-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid is CC(C(=O)O)[C@@H](c1ccc(OCc2ccc(-c3ccc(C(F)(F)F)cc3)s2)cc1)c1ccon1.
What is the InChIKey of (3S)-2-methyl-3-(1,2-oxazol-3-yl)-3-[4-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid?
The InChIKey is XSDOHQIIUQVXCZ-GMTBNIFVSA-N. The full InChI is InChI=1S/C25H20F3NO4S/c1-15(24(30)31)23(21-12-13-33-29-21)17-4-8-19(9-5-17)32-14-20-10-11-22(34-20)16-2-6-18(7-3-16)25(26,27)28/h2-13,15,23H,14H2,1H3,(H,30,31)/t15?,23-/m0/s1.
What are the key properties of (3S)-2-methyl-3-(1,2-oxazol-3-yl)-3-[4-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid?
(3S)-2-methyl-3-(1,2-oxazol-3-yl)-3-[4-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid has a molecular weight of 487.50 g/mol, XLogP of 6.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-methyl-3-(1,2-oxazol-3-yl)-3-[4-[[5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 67330368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).