2-[[4-[2-propan-2-ylsulfanyl-5-(trifluoromethyl)-3-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid

C20H20F3NO3S — CID 130386944

IUPAC2-[[4-[2-propan-2-ylsulfanyl-5-(trifluoromethyl)-3-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid
SMILESCC(C)Sc1ncc(C(F)(F)F)cc1-c1ccc(OCC2CC2C(=O)O)cc1
InChIInChI=1S/C20H20F3NO3S/c1-11(2)28-18-16(8-14(9-24-18)20(21,22)23)12-3-5-15(6-4-12)27-10-13-7-17(13)19(25)26/h3-6,8-9,11,13,17H,7,10H2,1-2H3,(H,25,26)
InChIKeySDMNYBJHTAFABX-UHFFFAOYSA-N
MW411.45 g/mol
LogP5.37
Rot. Bonds7

About 2-[[4-[2-propan-2-ylsulfanyl-5-(trifluoromethyl)-3-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid

2-[[4-[2-propan-2-ylsulfanyl-5-(trifluoromethyl)-3-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid (PubChem CID 130386944) has the molecular formula C20H20F3NO3S and a molecular weight of 411.45 g/mol. Its IUPAC name is 2-[[4-[2-propan-2-ylsulfanyl-5-(trifluoromethyl)-3-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-[2-propan-2-ylsulfanyl-5-(trifluoromethyl)-3-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid
PubChem CID130386944
Molecular FormulaC20H20F3NO3S
Molecular Weight411.45 g/mol
Exact Mass411.11
IUPAC Name2-[[4-[2-propan-2-ylsulfanyl-5-(trifluoromethyl)-3-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid
SMILESCC(C)Sc1ncc(C(F)(F)F)cc1-c1ccc(OCC2CC2C(=O)O)cc1
InChIInChI=1S/C20H20F3NO3S/c1-11(2)28-18-16(8-14(9-24-18)20(21,22)23)12-3-5-15(6-4-12)27-10-13-7-17(13)19(25)26/h3-6,8-9,11,13,17H,7,10H2,1-2H3,(H,25,26)
InChIKeySDMNYBJHTAFABX-UHFFFAOYSA-N
XLogP5.37
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.45
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-propan-2-ylsulfanyl-5-(trifluoromethyl)-3-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 2-[[4-[2-propan-2-ylsulfanyl-5-(trifluoromethyl)-3-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid (CID 130386944) is 2-[[4-[2-propan-2-ylsulfanyl-5-(trifluoromethyl)-3-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 2-[[4-[2-propan-2-ylsulfanyl-5-(trifluoromethyl)-3-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 2-[[4-[2-propan-2-ylsulfanyl-5-(trifluoromethyl)-3-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid is CC(C)Sc1ncc(C(F)(F)F)cc1-c1ccc(OCC2CC2C(=O)O)cc1.
What is the InChIKey of 2-[[4-[2-propan-2-ylsulfanyl-5-(trifluoromethyl)-3-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is SDMNYBJHTAFABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO3S/c1-11(2)28-18-16(8-14(9-24-18)20(21,22)23)12-3-5-15(6-4-12)27-10-13-7-17(13)19(25)26/h3-6,8-9,11,13,17H,7,10H2,1-2H3,(H,25,26).
What are the key properties of 2-[[4-[2-propan-2-ylsulfanyl-5-(trifluoromethyl)-3-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid?
2-[[4-[2-propan-2-ylsulfanyl-5-(trifluoromethyl)-3-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 411.45 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-propan-2-ylsulfanyl-5-(trifluoromethyl)-3-pyridinyl]phenoxy]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 130386944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).