4-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid

C26H17F5O3 — CID 42630568

IUPAC4-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc([C@@H](O)C(F)F)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C26H17F5O3/c27-24(28)23(32)16-3-1-15(2-4-16)22-13-19(25(33)34)12-18-11-17(7-10-21(18)22)14-5-8-20(9-6-14)26(29,30)31/h1-13,23-24,32H,(H,33,34)/t23-/m1/s1
InChIKeyPLNKQIULCCRLIX-HSZRJFAPSA-N
MW472.41 g/mol
LogP7.19
Rot. Bonds5

About 4-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid

4-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (PubChem CID 42630568) has the molecular formula C26H17F5O3 and a molecular weight of 472.41 g/mol. Its IUPAC name is 4-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
PubChem CID42630568
Molecular FormulaC26H17F5O3
Molecular Weight472.41 g/mol
Exact Mass472.11
IUPAC Name4-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc([C@@H](O)C(F)F)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C26H17F5O3/c27-24(28)23(32)16-3-1-15(2-4-16)22-13-19(25(33)34)12-18-11-17(7-10-21(18)22)14-5-8-20(9-6-14)26(29,30)31/h1-13,23-24,32H,(H,33,34)/t23-/m1/s1
InChIKeyPLNKQIULCCRLIX-HSZRJFAPSA-N
XLogP7.19
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.41
LogP ≤ 57.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 4-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (CID 42630568) is 4-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 4-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 4-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is O=C(O)c1cc(-c2ccc([C@@H](O)C(F)F)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1.
What is the InChIKey of 4-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The InChIKey is PLNKQIULCCRLIX-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H17F5O3/c27-24(28)23(32)16-3-1-15(2-4-16)22-13-19(25(33)34)12-18-11-17(7-10-21(18)22)14-5-8-20(9-6-14)26(29,30)31/h1-13,23-24,32H,(H,33,34)/t23-/m1/s1.
What are the key properties of 4-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
4-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid has a molecular weight of 472.41 g/mol, XLogP of 7.19, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1R)-2,2-difluoro-1-hydroxyethyl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 42630568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).