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

C26H22F3NO4S — CID 59300676

IUPACmethyl (3S)-3-[4-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate
SMILESCOC(=O)C[C@@H](c1ccc(OCc2sc(-c3ccc(C(F)(F)F)cc3)cc2C)cc1)c1ccon1
InChIInChI=1S/C26H22F3NO4S/c1-16-13-23(18-3-7-19(8-4-18)26(27,28)29)35-24(16)15-33-20-9-5-17(6-10-20)21(14-25(31)32-2)22-11-12-34-30-22/h3-13,21H,14-15H2,1-2H3/t21-/m0/s1
InChIKeyTVVIYAQDMGGTDJ-NRFANRHFSA-N
MW501.53 g/mol
LogP7.00
Rot. Bonds8

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

methyl (3S)-3-[4-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate (PubChem CID 59300676) has the molecular formula C26H22F3NO4S and a molecular weight of 501.53 g/mol. Its IUPAC name is methyl (3S)-3-[4-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[4-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate
PubChem CID59300676
Molecular FormulaC26H22F3NO4S
Molecular Weight501.53 g/mol
Exact Mass501.12
IUPAC Namemethyl (3S)-3-[4-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate
SMILESCOC(=O)C[C@@H](c1ccc(OCc2sc(-c3ccc(C(F)(F)F)cc3)cc2C)cc1)c1ccon1
InChIInChI=1S/C26H22F3NO4S/c1-16-13-23(18-3-7-19(8-4-18)26(27,28)29)35-24(16)15-33-20-9-5-17(6-10-20)21(14-25(31)32-2)22-11-12-34-30-22/h3-13,21H,14-15H2,1-2H3/t21-/m0/s1
InChIKeyTVVIYAQDMGGTDJ-NRFANRHFSA-N
XLogP7.00
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.53
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[4-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate?
The IUPAC name of methyl (3S)-3-[4-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate (CID 59300676) is methyl (3S)-3-[4-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate.
What is the SMILES notation for methyl (3S)-3-[4-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate?
The canonical SMILES for methyl (3S)-3-[4-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate is COC(=O)C[C@@H](c1ccc(OCc2sc(-c3ccc(C(F)(F)F)cc3)cc2C)cc1)c1ccon1.
What is the InChIKey of methyl (3S)-3-[4-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate?
The InChIKey is TVVIYAQDMGGTDJ-NRFANRHFSA-N. The full InChI is InChI=1S/C26H22F3NO4S/c1-16-13-23(18-3-7-19(8-4-18)26(27,28)29)35-24(16)15-33-20-9-5-17(6-10-20)21(14-25(31)32-2)22-11-12-34-30-22/h3-13,21H,14-15H2,1-2H3/t21-/m0/s1.
What are the key properties of methyl (3S)-3-[4-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate?
methyl (3S)-3-[4-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate has a molecular weight of 501.53 g/mol, XLogP of 7.00, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[4-[[3-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-2-yl]methoxy]phenyl]-3-(1,2-oxazol-3-yl)propanoate is sourced from PubChem (CID 59300676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).