2-[4-[[3-tert-butyl-5-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid

C24H24ClF3N2O3S — CID 58733811

IUPAC2-[4-[[3-tert-butyl-5-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(SCc2c(C(C)(C)C)nn(-c3ccc(C(F)(F)F)cc3)c2Cl)ccc1OCC(=O)O
InChIInChI=1S/C24H24ClF3N2O3S/c1-14-11-17(9-10-19(14)33-12-20(31)32)34-13-18-21(23(2,3)4)29-30(22(18)25)16-7-5-15(6-8-16)24(26,27)28/h5-11H,12-13H2,1-4H3,(H,31,32)
InChIKeyKLEQFBWMCCDUFU-UHFFFAOYSA-N
MW512.98 g/mol
LogP6.91
Rot. Bonds7

About 2-[4-[[3-tert-butyl-5-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid

2-[4-[[3-tert-butyl-5-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid (PubChem CID 58733811) has the molecular formula C24H24ClF3N2O3S and a molecular weight of 512.98 g/mol. Its IUPAC name is 2-[4-[[3-tert-butyl-5-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-tert-butyl-5-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
PubChem CID58733811
Molecular FormulaC24H24ClF3N2O3S
Molecular Weight512.98 g/mol
Exact Mass512.11
IUPAC Name2-[4-[[3-tert-butyl-5-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCc1cc(SCc2c(C(C)(C)C)nn(-c3ccc(C(F)(F)F)cc3)c2Cl)ccc1OCC(=O)O
InChIInChI=1S/C24H24ClF3N2O3S/c1-14-11-17(9-10-19(14)33-12-20(31)32)34-13-18-21(23(2,3)4)29-30(22(18)25)16-7-5-15(6-8-16)24(26,27)28/h5-11H,12-13H2,1-4H3,(H,31,32)
InChIKeyKLEQFBWMCCDUFU-UHFFFAOYSA-N
XLogP6.91
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.98
LogP ≤ 56.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[3-tert-butyl-5-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid with MolForge

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Related Compounds

2-[2-methyl-4-[[5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid
CID 11576803
2-[4-[[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 88941524
2-[4-[[2-[3,5-bis(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 11720322
2-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 150507229
2-[4-[[2-[4-chloro-3-(trifluoromethyl)phenyl]-5-methyltriazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 11540081
3-[4-[[3-tert-butyl-5-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methoxy]-2-methylphenyl]propanoic acid
CID 58733851
2-[4-[[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 10411464
2-[2-methyl-4-[[2-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methylsulfanyl]phenoxy]acetic acid
CID 10225983
butane;2-[2-methyl-4-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methylsulfanyl]phenoxy]acetic acid
CID 142844394
2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanylphenoxy]acetic acid
CID 16726113
2-[2-methyl-4-[[4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
CID 21109315
2-[2-methyl-4-[[4-(phenylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
CID 10175087

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-tert-butyl-5-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[3-tert-butyl-5-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid (CID 58733811) is 2-[4-[[3-tert-butyl-5-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[3-tert-butyl-5-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[3-tert-butyl-5-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid is Cc1cc(SCc2c(C(C)(C)C)nn(-c3ccc(C(F)(F)F)cc3)c2Cl)ccc1OCC(=O)O.
What is the InChIKey of 2-[4-[[3-tert-butyl-5-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The InChIKey is KLEQFBWMCCDUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClF3N2O3S/c1-14-11-17(9-10-19(14)33-12-20(31)32)34-13-18-21(23(2,3)4)29-30(22(18)25)16-7-5-15(6-8-16)24(26,27)28/h5-11H,12-13H2,1-4H3,(H,31,32).
What are the key properties of 2-[4-[[3-tert-butyl-5-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
2-[4-[[3-tert-butyl-5-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid has a molecular weight of 512.98 g/mol, XLogP of 6.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-tert-butyl-5-chloro-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 58733811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).