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

C22H18F3NO3S — CID 22229301

IUPAC2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SCc2cncc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)O
InChIInChI=1S/C22H18F3NO3S/c1-14-8-19(6-7-20(14)29-12-21(27)28)30-13-15-9-17(11-26-10-15)16-2-4-18(5-3-16)22(23,24)25/h2-11H,12-13H2,1H3,(H,27,28)
InChIKeyHFUNNLVMFBJKJP-UHFFFAOYSA-N
MW433.45 g/mol
LogP5.83
Rot. Bonds7

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

2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylsulfanyl]phenoxy]acetic acid (PubChem CID 22229301) has the molecular formula C22H18F3NO3S and a molecular weight of 433.45 g/mol. Its IUPAC name is 2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylsulfanyl]phenoxy]acetic acid
PubChem CID22229301
Molecular FormulaC22H18F3NO3S
Molecular Weight433.45 g/mol
Exact Mass433.10
IUPAC Name2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylsulfanyl]phenoxy]acetic acid
SMILESCc1cc(SCc2cncc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)O
InChIInChI=1S/C22H18F3NO3S/c1-14-8-19(6-7-20(14)29-12-21(27)28)30-13-15-9-17(11-26-10-15)16-2-4-18(5-3-16)22(23,24)25/h2-11H,12-13H2,1H3,(H,27,28)
InChIKeyHFUNNLVMFBJKJP-UHFFFAOYSA-N
XLogP5.83
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.45
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylsulfanyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylsulfanyl]phenoxy]acetic acid (CID 22229301) is 2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylsulfanyl]phenoxy]acetic acid is Cc1cc(SCc2cncc(-c3ccc(C(F)(F)F)cc3)c2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylsulfanyl]phenoxy]acetic acid?
The InChIKey is HFUNNLVMFBJKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO3S/c1-14-8-19(6-7-20(14)29-12-21(27)28)30-13-15-9-17(11-26-10-15)16-2-4-18(5-3-16)22(23,24)25/h2-11H,12-13H2,1H3,(H,27,28).
What are the key properties of 2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylsulfanyl]phenoxy]acetic acid?
2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylsulfanyl]phenoxy]acetic acid has a molecular weight of 433.45 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-4-[[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]methylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 22229301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).