(3S)-3-(4-fluorophenyl)-1-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-1-adamantyl]butan-1-one

C28H30F4O3S — CID 58292207

IUPAC(3S)-3-(4-fluorophenyl)-1-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-1-adamantyl]butan-1-one
SMILESC[C@@H](CC(=O)C12CC3CC(C1)C(CS(=O)(=O)c1ccc(C(F)(F)F)cc1)C(C3)C2)c1ccc(F)cc1
InChIInChI=1S/C28H30F4O3S/c1-17(19-2-6-23(29)7-3-19)10-26(33)27-13-18-11-20(14-27)25(21(12-18)15-27)16-36(34,35)24-8-4-22(5-9-24)28(30,31)32/h2-9,17-18,20-21,25H,10-16H2,1H3/t17-,18?,20?,21?,25?,27?/m0/s1
InChIKeyXJQVQZDZTIKLMN-PLZRVMGGSA-N
MW522.60 g/mol
LogP6.82
Rot. Bonds7

About (3S)-3-(4-fluorophenyl)-1-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-1-adamantyl]butan-1-one

(3S)-3-(4-fluorophenyl)-1-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-1-adamantyl]butan-1-one (PubChem CID 58292207) has the molecular formula C28H30F4O3S and a molecular weight of 522.60 g/mol. Its IUPAC name is (3S)-3-(4-fluorophenyl)-1-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-1-adamantyl]butan-1-one.

Molecular Properties

Compound Name(3S)-3-(4-fluorophenyl)-1-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-1-adamantyl]butan-1-one
PubChem CID58292207
Molecular FormulaC28H30F4O3S
Molecular Weight522.60 g/mol
Exact Mass522.19
IUPAC Name(3S)-3-(4-fluorophenyl)-1-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-1-adamantyl]butan-1-one
SMILESC[C@@H](CC(=O)C12CC3CC(C1)C(CS(=O)(=O)c1ccc(C(F)(F)F)cc1)C(C3)C2)c1ccc(F)cc1
InChIInChI=1S/C28H30F4O3S/c1-17(19-2-6-23(29)7-3-19)10-26(33)27-13-18-11-20(14-27)25(21(12-18)15-27)16-36(34,35)24-8-4-22(5-9-24)28(30,31)32/h2-9,17-18,20-21,25H,10-16H2,1H3/t17-,18?,20?,21?,25?,27?/m0/s1
InChIKeyXJQVQZDZTIKLMN-PLZRVMGGSA-N
XLogP6.82
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.60
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-fluorophenyl)-1-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-1-adamantyl]butan-1-one?
The IUPAC name of (3S)-3-(4-fluorophenyl)-1-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-1-adamantyl]butan-1-one (CID 58292207) is (3S)-3-(4-fluorophenyl)-1-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-1-adamantyl]butan-1-one.
What is the SMILES notation for (3S)-3-(4-fluorophenyl)-1-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-1-adamantyl]butan-1-one?
The canonical SMILES for (3S)-3-(4-fluorophenyl)-1-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-1-adamantyl]butan-1-one is C[C@@H](CC(=O)C12CC3CC(C1)C(CS(=O)(=O)c1ccc(C(F)(F)F)cc1)C(C3)C2)c1ccc(F)cc1.
What is the InChIKey of (3S)-3-(4-fluorophenyl)-1-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-1-adamantyl]butan-1-one?
The InChIKey is XJQVQZDZTIKLMN-PLZRVMGGSA-N. The full InChI is InChI=1S/C28H30F4O3S/c1-17(19-2-6-23(29)7-3-19)10-26(33)27-13-18-11-20(14-27)25(21(12-18)15-27)16-36(34,35)24-8-4-22(5-9-24)28(30,31)32/h2-9,17-18,20-21,25H,10-16H2,1H3/t17-,18?,20?,21?,25?,27?/m0/s1.
What are the key properties of (3S)-3-(4-fluorophenyl)-1-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-1-adamantyl]butan-1-one?
(3S)-3-(4-fluorophenyl)-1-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-1-adamantyl]butan-1-one has a molecular weight of 522.60 g/mol, XLogP of 6.82, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-fluorophenyl)-1-[4-[[4-(trifluoromethyl)phenyl]sulfonylmethyl]-1-adamantyl]butan-1-one is sourced from PubChem (CID 58292207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).