butane;2-[2-methyl-4-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methylsulfanyl]phenoxy]acetic acid

C26H28F3NO3S — CID 142844394

IUPACbutane;2-[2-methyl-4-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methylsulfanyl]phenoxy]acetic acid
SMILESCCCC.Cc1cc(SCc2cccc(-c3ccc(C(F)(F)F)cc3)n2)ccc1OCC(=O)O
InChIInChI=1S/C22H18F3NO3S.C4H10/c1-14-11-18(9-10-20(14)29-12-21(27)28)30-13-17-3-2-4-19(26-17)15-5-7-16(8-6-15)22(23,24)25;1-3-4-2/h2-11H,12-13H2,1H3,(H,27,28);3-4H2,1-2H3
InChIKeyFDVPEWMLHOGHHW-UHFFFAOYSA-N
MW491.58 g/mol
LogP7.64
Rot. Bonds8

About butane;2-[2-methyl-4-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methylsulfanyl]phenoxy]acetic acid

butane;2-[2-methyl-4-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methylsulfanyl]phenoxy]acetic acid (PubChem CID 142844394) has the molecular formula C26H28F3NO3S and a molecular weight of 491.58 g/mol. Its IUPAC name is butane;2-[2-methyl-4-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methylsulfanyl]phenoxy]acetic acid.

Molecular Properties

Compound Namebutane;2-[2-methyl-4-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methylsulfanyl]phenoxy]acetic acid
PubChem CID142844394
Molecular FormulaC26H28F3NO3S
Molecular Weight491.58 g/mol
Exact Mass491.17
IUPAC Namebutane;2-[2-methyl-4-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methylsulfanyl]phenoxy]acetic acid
SMILESCCCC.Cc1cc(SCc2cccc(-c3ccc(C(F)(F)F)cc3)n2)ccc1OCC(=O)O
InChIInChI=1S/C22H18F3NO3S.C4H10/c1-14-11-18(9-10-20(14)29-12-21(27)28)30-13-17-3-2-4-19(26-17)15-5-7-16(8-6-15)22(23,24)25;1-3-4-2/h2-11H,12-13H2,1H3,(H,27,28);3-4H2,1-2H3
InChIKeyFDVPEWMLHOGHHW-UHFFFAOYSA-N
XLogP7.64
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.58
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[2,6-bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 88941524
2-[2-methyl-4-[[4-(phenylsulfanylmethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid
CID 10175087
2-[2-methyl-4-[[2-methyl-5-[4-(trifluoromethyl)phenyl]thiophen-3-yl]methylsulfanyl]phenoxy]acetic acid
CID 10225983
2-[2-methyl-4-[[2-[4-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]methylsulfanyl]phenoxy]acetic acid
CID 57432011
2-[4-[[2-fluoro-5-[4-(trifluoromethyl)phenyl]phenyl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 10411464
2-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylsulfanyl]phenoxy]acetic acid;toluene
CID 143721236
2-[4-[[4-(4-methoxyphenyl)-5-[4-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 44627637
2-[2-methyl-4-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]pentyl]sulfanylphenoxy]acetic acid
CID 10480651
2-[4-[[1-[3,5-bis(trifluoromethyl)phenyl]-5-methylpyrazol-3-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
CID 150507229
2-[2-methyl-4-[[5-(trifluoromethyl)-2-[4-(trifluoromethyl)phenyl]triazol-4-yl]methylsulfanyl]phenoxy]acetic acid
CID 11576803
2-[4-[2-[5-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-4-yl]ethylsulfanyl]-2-methylphenoxy]acetic acid
CID 10288859
2-[2-methyl-4-[(2R)-2-[[4-(trifluoromethyl)phenoxy]methyl]butyl]sulfanylphenoxy]acetic acid
CID 16726113

Frequently Asked Questions

What is the IUPAC name of butane;2-[2-methyl-4-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methylsulfanyl]phenoxy]acetic acid?
The IUPAC name of butane;2-[2-methyl-4-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methylsulfanyl]phenoxy]acetic acid (CID 142844394) is butane;2-[2-methyl-4-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methylsulfanyl]phenoxy]acetic acid.
What is the SMILES notation for butane;2-[2-methyl-4-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methylsulfanyl]phenoxy]acetic acid?
The canonical SMILES for butane;2-[2-methyl-4-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methylsulfanyl]phenoxy]acetic acid is CCCC.Cc1cc(SCc2cccc(-c3ccc(C(F)(F)F)cc3)n2)ccc1OCC(=O)O.
What is the InChIKey of butane;2-[2-methyl-4-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methylsulfanyl]phenoxy]acetic acid?
The InChIKey is FDVPEWMLHOGHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3NO3S.C4H10/c1-14-11-18(9-10-20(14)29-12-21(27)28)30-13-17-3-2-4-19(26-17)15-5-7-16(8-6-15)22(23,24)25;1-3-4-2/h2-11H,12-13H2,1H3,(H,27,28);3-4H2,1-2H3.
What are the key properties of butane;2-[2-methyl-4-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methylsulfanyl]phenoxy]acetic acid?
butane;2-[2-methyl-4-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methylsulfanyl]phenoxy]acetic acid has a molecular weight of 491.58 g/mol, XLogP of 7.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane;2-[2-methyl-4-[[6-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methylsulfanyl]phenoxy]acetic acid is sourced from PubChem (CID 142844394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).