5-[2-[4-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]thiophene-2-carboxylic acid

C25H13F4NO3S — CID 137385146

IUPAC5-[2-[4-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccc3oc(-c4ccc(-c5ccc(F)cc5)c(C(F)(F)F)c4)nc3c2)s1
InChIInChI=1S/C25H13F4NO3S/c26-16-5-1-13(2-6-16)17-7-3-15(11-18(17)25(27,28)29)23-30-19-12-14(4-8-20(19)33-23)21-9-10-22(34-21)24(31)32/h1-12H,(H,31,32)
InChIKeyDNEFTZLUWCQMRX-UHFFFAOYSA-N
MW483.44 g/mol
LogP7.75
Rot. Bonds4

About 5-[2-[4-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]thiophene-2-carboxylic acid

5-[2-[4-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]thiophene-2-carboxylic acid (PubChem CID 137385146) has the molecular formula C25H13F4NO3S and a molecular weight of 483.44 g/mol. Its IUPAC name is 5-[2-[4-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[4-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]thiophene-2-carboxylic acid
PubChem CID137385146
Molecular FormulaC25H13F4NO3S
Molecular Weight483.44 g/mol
Exact Mass483.06
IUPAC Name5-[2-[4-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2ccc3oc(-c4ccc(-c5ccc(F)cc5)c(C(F)(F)F)c4)nc3c2)s1
InChIInChI=1S/C25H13F4NO3S/c26-16-5-1-13(2-6-16)17-7-3-15(11-18(17)25(27,28)29)23-30-19-12-14(4-8-20(19)33-23)21-9-10-22(34-21)24(31)32/h1-12H,(H,31,32)
InChIKeyDNEFTZLUWCQMRX-UHFFFAOYSA-N
XLogP7.75
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.44
LogP ≤ 57.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[2-[4-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]thiophene-2-carboxylic acid (CID 137385146) is 5-[2-[4-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[2-[4-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[2-[4-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]thiophene-2-carboxylic acid is O=C(O)c1ccc(-c2ccc3oc(-c4ccc(-c5ccc(F)cc5)c(C(F)(F)F)c4)nc3c2)s1.
What is the InChIKey of 5-[2-[4-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]thiophene-2-carboxylic acid?
The InChIKey is DNEFTZLUWCQMRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13F4NO3S/c26-16-5-1-13(2-6-16)17-7-3-15(11-18(17)25(27,28)29)23-30-19-12-14(4-8-20(19)33-23)21-9-10-22(34-21)24(31)32/h1-12H,(H,31,32).
What are the key properties of 5-[2-[4-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]thiophene-2-carboxylic acid?
5-[2-[4-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]thiophene-2-carboxylic acid has a molecular weight of 483.44 g/mol, XLogP of 7.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(4-fluorophenyl)-3-(trifluoromethyl)phenyl]-1,3-benzoxazol-5-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 137385146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).