2-ethylhexyl 3-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanylpropanoate

C24H27F4NO3S — CID 121364125

IUPAC2-ethylhexyl 3-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanylpropanoate
SMILESCCCCC(CC)COC(=O)CCSc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1F
InChIInChI=1S/C24H27F4NO3S/c1-3-5-6-15(4-2)14-32-22(30)9-10-33-21-11-16(7-8-18(21)25)24(31)29-17-12-19(26)23(28)20(27)13-17/h7-8,11-13,15H,3-6,9-10,14H2,1-2H3,(H,29,31)
InChIKeyZWNGBSPZFFTQRZ-UHFFFAOYSA-N
MW485.54 g/mol
LogP6.74
Rot. Bonds12

About 2-ethylhexyl 3-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanylpropanoate

2-ethylhexyl 3-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanylpropanoate (PubChem CID 121364125) has the molecular formula C24H27F4NO3S and a molecular weight of 485.54 g/mol. Its IUPAC name is 2-ethylhexyl 3-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanylpropanoate.

Molecular Properties

Compound Name2-ethylhexyl 3-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanylpropanoate
PubChem CID121364125
Molecular FormulaC24H27F4NO3S
Molecular Weight485.54 g/mol
Exact Mass485.16
IUPAC Name2-ethylhexyl 3-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanylpropanoate
SMILESCCCCC(CC)COC(=O)CCSc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1F
InChIInChI=1S/C24H27F4NO3S/c1-3-5-6-15(4-2)14-32-22(30)9-10-33-21-11-16(7-8-18(21)25)24(31)29-17-12-19(26)23(28)20(27)13-17/h7-8,11-13,15H,3-6,9-10,14H2,1-2H3,(H,29,31)
InChIKeyZWNGBSPZFFTQRZ-UHFFFAOYSA-N
XLogP6.74
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.54
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanylpropanoate?
The IUPAC name of 2-ethylhexyl 3-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanylpropanoate (CID 121364125) is 2-ethylhexyl 3-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanylpropanoate.
What is the SMILES notation for 2-ethylhexyl 3-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanylpropanoate?
The canonical SMILES for 2-ethylhexyl 3-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanylpropanoate is CCCCC(CC)COC(=O)CCSc1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1F.
What is the InChIKey of 2-ethylhexyl 3-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanylpropanoate?
The InChIKey is ZWNGBSPZFFTQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F4NO3S/c1-3-5-6-15(4-2)14-32-22(30)9-10-33-21-11-16(7-8-18(21)25)24(31)29-17-12-19(26)23(28)20(27)13-17/h7-8,11-13,15H,3-6,9-10,14H2,1-2H3,(H,29,31).
What are the key properties of 2-ethylhexyl 3-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanylpropanoate?
2-ethylhexyl 3-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanylpropanoate has a molecular weight of 485.54 g/mol, XLogP of 6.74, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-[2-fluoro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfanylpropanoate is sourced from PubChem (CID 121364125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).