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

C26H16F6O3 — CID 42630802

IUPAC4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc([C@@H](O)C(F)(F)F)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C26H16F6O3/c27-25(28,29)20-8-5-14(6-9-20)17-7-10-21-18(11-17)12-19(24(34)35)13-22(21)15-1-3-16(4-2-15)23(33)26(30,31)32/h1-13,23,33H,(H,34,35)/t23-/m1/s1
InChIKeyUTXQUOONYQJDAF-HSZRJFAPSA-N
MW490.40 g/mol
LogP7.49
Rot. Bonds4

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

4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (PubChem CID 42630802) has the molecular formula C26H16F6O3 and a molecular weight of 490.40 g/mol. Its IUPAC name is 4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.

Molecular Properties

Compound Name4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
PubChem CID42630802
Molecular FormulaC26H16F6O3
Molecular Weight490.40 g/mol
Exact Mass490.10
IUPAC Name4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc([C@@H](O)C(F)(F)F)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1
InChIInChI=1S/C26H16F6O3/c27-25(28,29)20-8-5-14(6-9-20)17-7-10-21-18(11-17)12-19(24(34)35)13-22(21)15-1-3-16(4-2-15)23(33)26(30,31)32/h1-13,23,33H,(H,34,35)/t23-/m1/s1
InChIKeyUTXQUOONYQJDAF-HSZRJFAPSA-N
XLogP7.49
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.40
LogP ≤ 57.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The IUPAC name of 4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid (CID 42630802) is 4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid.
What is the SMILES notation for 4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The canonical SMILES for 4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is O=C(O)c1cc(-c2ccc([C@@H](O)C(F)(F)F)cc2)c2ccc(-c3ccc(C(F)(F)F)cc3)cc2c1.
What is the InChIKey of 4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
The InChIKey is UTXQUOONYQJDAF-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H16F6O3/c27-25(28,29)20-8-5-14(6-9-20)17-7-10-21-18(11-17)12-19(24(34)35)13-22(21)15-1-3-16(4-2-15)23(33)26(30,31)32/h1-13,23,33H,(H,34,35)/t23-/m1/s1.
What are the key properties of 4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid?
4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid has a molecular weight of 490.40 g/mol, XLogP of 7.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1R)-2,2,2-trifluoro-1-hydroxyethyl]phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid is sourced from PubChem (CID 42630802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).