4-[5-(2,2-difluoro-1-hydroxyethyl)thiophen-3-yl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid

C24H15F5O3S — CID 42630686

IUPAC4-[5-(2,2-difluoro-1-hydroxyethyl)thiophen-3-yl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(-c2csc(C(O)C(F)F)c2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C24H15F5O3S/c25-22(26)21(30)20-10-16(11-33-20)19-9-15(23(31)32)8-14-7-13(3-6-18(14)19)12-1-4-17(5-2-12)24(27,28)29/h1-11,21-22,30H,(H,31,32)
InChIKeyOCZVPEQORVEFIP-UHFFFAOYSA-N
MW478.44 g/mol
LogP7.25
Rot. Bonds5

About 4-[5-(2,2-difluoro-1-hydroxyethyl)thiophen-3-yl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid

4-[5-(2,2-difluoro-1-hydroxyethyl)thiophen-3-yl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (PubChem CID 42630686) has the molecular formula C24H15F5O3S and a molecular weight of 478.44 g/mol. Its IUPAC name is 4-[5-(2,2-difluoro-1-hydroxyethyl)thiophen-3-yl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-[5-(2,2-difluoro-1-hydroxyethyl)thiophen-3-yl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
PubChem CID42630686
Molecular FormulaC24H15F5O3S
Molecular Weight478.44 g/mol
Exact Mass478.07
IUPAC Name4-[5-(2,2-difluoro-1-hydroxyethyl)thiophen-3-yl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(-c2csc(C(O)C(F)F)c2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C24H15F5O3S/c25-22(26)21(30)20-10-16(11-33-20)19-9-15(23(31)32)8-14-7-13(3-6-18(14)19)12-1-4-17(5-2-12)24(27,28)29/h1-11,21-22,30H,(H,31,32)
InChIKeyOCZVPEQORVEFIP-UHFFFAOYSA-N
XLogP7.25
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.44
LogP ≤ 57.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,2-difluoro-1-hydroxyethyl)thiophen-3-yl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 4-[5-(2,2-difluoro-1-hydroxyethyl)thiophen-3-yl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (CID 42630686) is 4-[5-(2,2-difluoro-1-hydroxyethyl)thiophen-3-yl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 4-[5-(2,2-difluoro-1-hydroxyethyl)thiophen-3-yl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 4-[5-(2,2-difluoro-1-hydroxyethyl)thiophen-3-yl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is O=C(O)c1cc(-c2csc(C(O)C(F)F)c2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1.
What is the InChIKey of 4-[5-(2,2-difluoro-1-hydroxyethyl)thiophen-3-yl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The InChIKey is OCZVPEQORVEFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15F5O3S/c25-22(26)21(30)20-10-16(11-33-20)19-9-15(23(31)32)8-14-7-13(3-6-18(14)19)12-1-4-17(5-2-12)24(27,28)29/h1-11,21-22,30H,(H,31,32).
What are the key properties of 4-[5-(2,2-difluoro-1-hydroxyethyl)thiophen-3-yl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
4-[5-(2,2-difluoro-1-hydroxyethyl)thiophen-3-yl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid has a molecular weight of 478.44 g/mol, XLogP of 7.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,2-difluoro-1-hydroxyethyl)thiophen-3-yl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 42630686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).