2-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid

C22H18F6N2O3S — CID 150507229

IUPAC2-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(SCc2cc(C)n(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)ccc1OCC(=O)O
InChIInChI=1S/C22H18F6N2O3S/c1-12-5-18(3-4-19(12)33-10-20(31)32)34-11-16-6-13(2)30(29-16)17-8-14(21(23,24)25)7-15(9-17)22(26,27)28/h3-9H,10-11H2,1-2H3,(H,31,32)
InChIKeyHZBSQCGFQHIEPZ-UHFFFAOYSA-N
MW504.45 g/mol
LogP6.28
Rot. Bonds7

About 2-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid

2-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid (PubChem CID 150507229) has the molecular formula C22H18F6N2O3S and a molecular weight of 504.45 g/mol. Its IUPAC name is 2-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
PubChem CID150507229
Molecular FormulaC22H18F6N2O3S
Molecular Weight504.45 g/mol
Exact Mass504.09
IUPAC Name2-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(SCc2cc(C)n(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)ccc1OCC(=O)O
InChIInChI=1S/C22H18F6N2O3S/c1-12-5-18(3-4-19(12)33-10-20(31)32)34-11-16-6-13(2)30(29-16)17-8-14(21(23,24)25)7-15(9-17)22(26,27)28/h3-9H,10-11H2,1-2H3,(H,31,32)
InChIKeyHZBSQCGFQHIEPZ-UHFFFAOYSA-N
XLogP6.28
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.45
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid (CID 150507229) is 2-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid is Cc1cc(SCc2cc(C)n(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)n2)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The InChIKey is HZBSQCGFQHIEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F6N2O3S/c1-12-5-18(3-4-19(12)33-10-20(31)32)34-11-16-6-13(2)30(29-16)17-8-14(21(23,24)25)7-15(9-17)22(26,27)28/h3-9H,10-11H2,1-2H3,(H,31,32).
What are the key properties of 2-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
2-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid has a molecular weight of 504.45 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 150507229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).