(3R)-3-(4-methoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]-2H-isoindol-1-one

C22H16F3NO2S — CID 135030854

IUPAC(3R)-3-(4-methoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]-2H-isoindol-1-one
SMILESCOc1ccc(S[C@@]2(c3ccc(C(F)(F)F)cc3)NC(=O)c3ccccc32)cc1
InChIInChI=1S/C22H16F3NO2S/c1-28-16-10-12-17(13-11-16)29-21(14-6-8-15(9-7-14)22(23,24)25)19-5-3-2-4-18(19)20(27)26-21/h2-13H,1H3,(H,26,27)/t21-/m1/s1
InChIKeyUZLUNKLWPUYSAK-OAQYLSRUSA-N
MW415.44 g/mol
LogP5.45
Rot. Bonds4

About (3R)-3-(4-methoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]-2H-isoindol-1-one

(3R)-3-(4-methoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]-2H-isoindol-1-one (PubChem CID 135030854) has the molecular formula C22H16F3NO2S and a molecular weight of 415.44 g/mol. Its IUPAC name is (3R)-3-(4-methoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]-2H-isoindol-1-one.

Molecular Properties

Compound Name(3R)-3-(4-methoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]-2H-isoindol-1-one
PubChem CID135030854
Molecular FormulaC22H16F3NO2S
Molecular Weight415.44 g/mol
Exact Mass415.09
IUPAC Name(3R)-3-(4-methoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]-2H-isoindol-1-one
SMILESCOc1ccc(S[C@@]2(c3ccc(C(F)(F)F)cc3)NC(=O)c3ccccc32)cc1
InChIInChI=1S/C22H16F3NO2S/c1-28-16-10-12-17(13-11-16)29-21(14-6-8-15(9-7-14)22(23,24)25)19-5-3-2-4-18(19)20(27)26-21/h2-13H,1H3,(H,26,27)/t21-/m1/s1
InChIKeyUZLUNKLWPUYSAK-OAQYLSRUSA-N
XLogP5.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.44
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-methoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]-2H-isoindol-1-one?
The IUPAC name of (3R)-3-(4-methoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]-2H-isoindol-1-one (CID 135030854) is (3R)-3-(4-methoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]-2H-isoindol-1-one.
What is the SMILES notation for (3R)-3-(4-methoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]-2H-isoindol-1-one?
The canonical SMILES for (3R)-3-(4-methoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]-2H-isoindol-1-one is COc1ccc(S[C@@]2(c3ccc(C(F)(F)F)cc3)NC(=O)c3ccccc32)cc1.
What is the InChIKey of (3R)-3-(4-methoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]-2H-isoindol-1-one?
The InChIKey is UZLUNKLWPUYSAK-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H16F3NO2S/c1-28-16-10-12-17(13-11-16)29-21(14-6-8-15(9-7-14)22(23,24)25)19-5-3-2-4-18(19)20(27)26-21/h2-13H,1H3,(H,26,27)/t21-/m1/s1.
What are the key properties of (3R)-3-(4-methoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]-2H-isoindol-1-one?
(3R)-3-(4-methoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]-2H-isoindol-1-one has a molecular weight of 415.44 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-methoxyphenyl)sulfanyl-3-[4-(trifluoromethyl)phenyl]-2H-isoindol-1-one is sourced from PubChem (CID 135030854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).