5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid

C26H31F4NO4S — CID 68587537

IUPAC5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
SMILESCCC(CCC(C)(NC(=O)OC(C)(C)C)C(=O)O)c1ccc(Sc2cccc(C(F)(F)F)c2)cc1F
InChIInChI=1S/C26H31F4NO4S/c1-6-16(12-13-25(5,22(32)33)31-23(34)35-24(2,3)4)20-11-10-19(15-21(20)27)36-18-9-7-8-17(14-18)26(28,29)30/h7-11,14-16H,6,12-13H2,1-5H3,(H,31,34)(H,32,33)
InChIKeyQAZOXBIKXPZKFG-UHFFFAOYSA-N
MW529.60 g/mol
LogP7.64
Rot. Bonds9

About 5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid

5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid (PubChem CID 68587537) has the molecular formula C26H31F4NO4S and a molecular weight of 529.60 g/mol. Its IUPAC name is 5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid.

Molecular Properties

Compound Name5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
PubChem CID68587537
Molecular FormulaC26H31F4NO4S
Molecular Weight529.60 g/mol
Exact Mass529.19
IUPAC Name5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
SMILESCCC(CCC(C)(NC(=O)OC(C)(C)C)C(=O)O)c1ccc(Sc2cccc(C(F)(F)F)c2)cc1F
InChIInChI=1S/C26H31F4NO4S/c1-6-16(12-13-25(5,22(32)33)31-23(34)35-24(2,3)4)20-11-10-19(15-21(20)27)36-18-9-7-8-17(14-18)26(28,29)30/h7-11,14-16H,6,12-13H2,1-5H3,(H,31,34)(H,32,33)
InChIKeyQAZOXBIKXPZKFG-UHFFFAOYSA-N
XLogP7.64
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.60
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?
The IUPAC name of 5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid (CID 68587537) is 5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid.
What is the SMILES notation for 5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?
The canonical SMILES for 5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid is CCC(CCC(C)(NC(=O)OC(C)(C)C)C(=O)O)c1ccc(Sc2cccc(C(F)(F)F)c2)cc1F.
What is the InChIKey of 5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?
The InChIKey is QAZOXBIKXPZKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F4NO4S/c1-6-16(12-13-25(5,22(32)33)31-23(34)35-24(2,3)4)20-11-10-19(15-21(20)27)36-18-9-7-8-17(14-18)26(28,29)30/h7-11,14-16H,6,12-13H2,1-5H3,(H,31,34)(H,32,33).
What are the key properties of 5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid?
5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid has a molecular weight of 529.60 g/mol, XLogP of 7.64, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-fluoro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid is sourced from PubChem (CID 68587537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).