5-[5-[[(5R)-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]oxy]-2-pyridinyl]thiophene-2-carboxylic acid

C20H13F3N2O5S — CID 88979407

IUPAC5-[5-[[(5R)-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]oxy]-2-pyridinyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccc(OC3=NO[C@@H](c4ccc(OC(F)(F)F)cc4)C3)cn2)s1
InChIInChI=1S/C20H13F3N2O5S/c21-20(22,23)29-12-3-1-11(2-4-12)15-9-18(25-30-15)28-13-5-6-14(24-10-13)16-7-8-17(31-16)19(26)27/h1-8,10,15H,9H2,(H,26,27)/t15-/m1/s1
InChIKeyPBVHJPNILAGTJJ-OAHLLOKOSA-N
MW450.39 g/mol
LogP5.26
Rot. Bonds5

About 5-[5-[[(5R)-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]oxy]-2-pyridinyl]thiophene-2-carboxylic acid

5-[5-[[(5R)-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]oxy]-2-pyridinyl]thiophene-2-carboxylic acid (PubChem CID 88979407) has the molecular formula C20H13F3N2O5S and a molecular weight of 450.39 g/mol. Its IUPAC name is 5-[5-[[(5R)-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]oxy]-2-pyridinyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[5-[[(5R)-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]oxy]-2-pyridinyl]thiophene-2-carboxylic acid
PubChem CID88979407
Molecular FormulaC20H13F3N2O5S
Molecular Weight450.39 g/mol
Exact Mass450.05
IUPAC Name5-[5-[[(5R)-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]oxy]-2-pyridinyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccc(OC3=NO[C@@H](c4ccc(OC(F)(F)F)cc4)C3)cn2)s1
InChIInChI=1S/C20H13F3N2O5S/c21-20(22,23)29-12-3-1-11(2-4-12)15-9-18(25-30-15)28-13-5-6-14(24-10-13)16-7-8-17(31-16)19(26)27/h1-8,10,15H,9H2,(H,26,27)/t15-/m1/s1
InChIKeyPBVHJPNILAGTJJ-OAHLLOKOSA-N
XLogP5.26
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.39
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[[(5R)-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]oxy]-2-pyridinyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[5-[[(5R)-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]oxy]-2-pyridinyl]thiophene-2-carboxylic acid (CID 88979407) is 5-[5-[[(5R)-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]oxy]-2-pyridinyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[5-[[(5R)-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]oxy]-2-pyridinyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[5-[[(5R)-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]oxy]-2-pyridinyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(-c2ccc(OC3=NO[C@@H](c4ccc(OC(F)(F)F)cc4)C3)cn2)s1.
What is the InChIKey of 5-[5-[[(5R)-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]oxy]-2-pyridinyl]thiophene-2-carboxylic acid?
The InChIKey is PBVHJPNILAGTJJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H13F3N2O5S/c21-20(22,23)29-12-3-1-11(2-4-12)15-9-18(25-30-15)28-13-5-6-14(24-10-13)16-7-8-17(31-16)19(26)27/h1-8,10,15H,9H2,(H,26,27)/t15-/m1/s1.
What are the key properties of 5-[5-[[(5R)-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]oxy]-2-pyridinyl]thiophene-2-carboxylic acid?
5-[5-[[(5R)-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]oxy]-2-pyridinyl]thiophene-2-carboxylic acid has a molecular weight of 450.39 g/mol, XLogP of 5.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[(5R)-5-[4-(trifluoromethoxy)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]oxy]-2-pyridinyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 88979407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).