5-[2-methyl-4-[2,2,2-trifluoro-1-[4-(2-fluorophenyl)phenoxy]ethyl]phenyl]pyridine-2-carboxylic acid

C27H19F4NO3 — CID 154295472

IUPAC5-[2-methyl-4-[2,2,2-trifluoro-1-[4-(2-fluorophenyl)phenoxy]ethyl]phenyl]pyridine-2-carboxylic acid
SMILESCc1cc(C(Oc2ccc(-c3ccccc3F)cc2)C(F)(F)F)ccc1-c1ccc(C(=O)O)nc1
InChIInChI=1S/C27H19F4NO3/c1-16-14-18(8-12-21(16)19-9-13-24(26(33)34)32-15-19)25(27(29,30)31)35-20-10-6-17(7-11-20)22-4-2-3-5-23(22)28/h2-15,25H,1H3,(H,33,34)
InChIKeyMCLWBQKSBCKPGH-UHFFFAOYSA-N
MW481.45 g/mol
LogP7.24
Rot. Bonds6

About 5-[2-methyl-4-[2,2,2-trifluoro-1-[4-(2-fluorophenyl)phenoxy]ethyl]phenyl]pyridine-2-carboxylic acid

5-[2-methyl-4-[2,2,2-trifluoro-1-[4-(2-fluorophenyl)phenoxy]ethyl]phenyl]pyridine-2-carboxylic acid (PubChem CID 154295472) has the molecular formula C27H19F4NO3 and a molecular weight of 481.45 g/mol. Its IUPAC name is 5-[2-methyl-4-[2,2,2-trifluoro-1-[4-(2-fluorophenyl)phenoxy]ethyl]phenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-methyl-4-[2,2,2-trifluoro-1-[4-(2-fluorophenyl)phenoxy]ethyl]phenyl]pyridine-2-carboxylic acid
PubChem CID154295472
Molecular FormulaC27H19F4NO3
Molecular Weight481.45 g/mol
Exact Mass481.13
IUPAC Name5-[2-methyl-4-[2,2,2-trifluoro-1-[4-(2-fluorophenyl)phenoxy]ethyl]phenyl]pyridine-2-carboxylic acid
SMILESCc1cc(C(Oc2ccc(-c3ccccc3F)cc2)C(F)(F)F)ccc1-c1ccc(C(=O)O)nc1
InChIInChI=1S/C27H19F4NO3/c1-16-14-18(8-12-21(16)19-9-13-24(26(33)34)32-15-19)25(27(29,30)31)35-20-10-6-17(7-11-20)22-4-2-3-5-23(22)28/h2-15,25H,1H3,(H,33,34)
InChIKeyMCLWBQKSBCKPGH-UHFFFAOYSA-N
XLogP7.24
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.45
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[2-methyl-4-[2,2,2-trifluoro-1-[4-(2-fluorophenyl)phenoxy]ethyl]phenyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[2-methyl-4-[2,2,2-trifluoro-1-[4-(2-fluorophenyl)phenoxy]ethyl]phenyl]pyridine-2-carboxylic acid (CID 154295472) is 5-[2-methyl-4-[2,2,2-trifluoro-1-[4-(2-fluorophenyl)phenoxy]ethyl]phenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[2-methyl-4-[2,2,2-trifluoro-1-[4-(2-fluorophenyl)phenoxy]ethyl]phenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[2-methyl-4-[2,2,2-trifluoro-1-[4-(2-fluorophenyl)phenoxy]ethyl]phenyl]pyridine-2-carboxylic acid is Cc1cc(C(Oc2ccc(-c3ccccc3F)cc2)C(F)(F)F)ccc1-c1ccc(C(=O)O)nc1.
What is the InChIKey of 5-[2-methyl-4-[2,2,2-trifluoro-1-[4-(2-fluorophenyl)phenoxy]ethyl]phenyl]pyridine-2-carboxylic acid?
The InChIKey is MCLWBQKSBCKPGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19F4NO3/c1-16-14-18(8-12-21(16)19-9-13-24(26(33)34)32-15-19)25(27(29,30)31)35-20-10-6-17(7-11-20)22-4-2-3-5-23(22)28/h2-15,25H,1H3,(H,33,34).
What are the key properties of 5-[2-methyl-4-[2,2,2-trifluoro-1-[4-(2-fluorophenyl)phenoxy]ethyl]phenyl]pyridine-2-carboxylic acid?
5-[2-methyl-4-[2,2,2-trifluoro-1-[4-(2-fluorophenyl)phenoxy]ethyl]phenyl]pyridine-2-carboxylic acid has a molecular weight of 481.45 g/mol, XLogP of 7.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methyl-4-[2,2,2-trifluoro-1-[4-(2-fluorophenyl)phenoxy]ethyl]phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 154295472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).