2-methyl-2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylsulfanyl]phenoxy]propanoic acid

C24H22F3NO3S — CID 21018904

IUPAC2-methyl-2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylsulfanyl]phenoxy]propanoic acid
SMILESCc1cc(SCc2cncc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C24H22F3NO3S/c1-15-10-20(8-9-21(15)31-23(2,3)22(29)30)32-14-16-11-18(13-28-12-16)17-4-6-19(7-5-17)24(25,26)27/h4-13H,14H2,1-3H3,(H,29,30)
InChIKeyCOIOLXJYYBNJID-UHFFFAOYSA-N
MW461.51 g/mol
LogP6.61
Rot. Bonds7

About 2-methyl-2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylsulfanyl]phenoxy]propanoic acid

2-methyl-2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylsulfanyl]phenoxy]propanoic acid (PubChem CID 21018904) has the molecular formula C24H22F3NO3S and a molecular weight of 461.51 g/mol. Its IUPAC name is 2-methyl-2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylsulfanyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylsulfanyl]phenoxy]propanoic acid
PubChem CID21018904
Molecular FormulaC24H22F3NO3S
Molecular Weight461.51 g/mol
Exact Mass461.13
IUPAC Name2-methyl-2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylsulfanyl]phenoxy]propanoic acid
SMILESCc1cc(SCc2cncc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OC(C)(C)C(=O)O
InChIInChI=1S/C24H22F3NO3S/c1-15-10-20(8-9-21(15)31-23(2,3)22(29)30)32-14-16-11-18(13-28-12-16)17-4-6-19(7-5-17)24(25,26)27/h4-13H,14H2,1-3H3,(H,29,30)
InChIKeyCOIOLXJYYBNJID-UHFFFAOYSA-N
XLogP6.61
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.51
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylsulfanyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylsulfanyl]phenoxy]propanoic acid (CID 21018904) is 2-methyl-2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylsulfanyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylsulfanyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylsulfanyl]phenoxy]propanoic acid is Cc1cc(SCc2cncc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OC(C)(C)C(=O)O.
What is the InChIKey of 2-methyl-2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylsulfanyl]phenoxy]propanoic acid?
The InChIKey is COIOLXJYYBNJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3NO3S/c1-15-10-20(8-9-21(15)31-23(2,3)22(29)30)32-14-16-11-18(13-28-12-16)17-4-6-19(7-5-17)24(25,26)27/h4-13H,14H2,1-3H3,(H,29,30).
What are the key properties of 2-methyl-2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylsulfanyl]phenoxy]propanoic acid?
2-methyl-2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylsulfanyl]phenoxy]propanoic acid has a molecular weight of 461.51 g/mol, XLogP of 6.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylsulfanyl]phenoxy]propanoic acid is sourced from PubChem (CID 21018904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).