4-benzyl-1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfanyl)-3,4-dihydrochromen-4-yl]piperazin-2-one

C23H25F3N2O3S — CID 15057429

IUPAC4-benzyl-1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfanyl)-3,4-dihydrochromen-4-yl]piperazin-2-one
SMILESCC1(C)Oc2ccc(SC(F)(F)F)cc2[C@H](N2CCN(Cc3ccccc3)CC2=O)[C@H]1O
InChIInChI=1S/C23H25F3N2O3S/c1-22(2)21(30)20(17-12-16(32-23(24,25)26)8-9-18(17)31-22)28-11-10-27(14-19(28)29)13-15-6-4-3-5-7-15/h3-9,12,20-21,30H,10-11,13-14H2,1-2H3/t20-,21+/m0/s1
InChIKeyZAUWRDWWKVVECU-LEWJYISDSA-N
MW466.53 g/mol
LogP4.22
Rot. Bonds4

About 4-benzyl-1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfanyl)-3,4-dihydrochromen-4-yl]piperazin-2-one

4-benzyl-1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfanyl)-3,4-dihydrochromen-4-yl]piperazin-2-one (PubChem CID 15057429) has the molecular formula C23H25F3N2O3S and a molecular weight of 466.53 g/mol. Its IUPAC name is 4-benzyl-1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfanyl)-3,4-dihydrochromen-4-yl]piperazin-2-one.

Molecular Properties

Compound Name4-benzyl-1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfanyl)-3,4-dihydrochromen-4-yl]piperazin-2-one
PubChem CID15057429
Molecular FormulaC23H25F3N2O3S
Molecular Weight466.53 g/mol
Exact Mass466.15
IUPAC Name4-benzyl-1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfanyl)-3,4-dihydrochromen-4-yl]piperazin-2-one
SMILESCC1(C)Oc2ccc(SC(F)(F)F)cc2[C@H](N2CCN(Cc3ccccc3)CC2=O)[C@H]1O
InChIInChI=1S/C23H25F3N2O3S/c1-22(2)21(30)20(17-12-16(32-23(24,25)26)8-9-18(17)31-22)28-11-10-27(14-19(28)29)13-15-6-4-3-5-7-15/h3-9,12,20-21,30H,10-11,13-14H2,1-2H3/t20-,21+/m0/s1
InChIKeyZAUWRDWWKVVECU-LEWJYISDSA-N
XLogP4.22
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfanyl)-3,4-dihydrochromen-4-yl]piperazin-2-one?
The IUPAC name of 4-benzyl-1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfanyl)-3,4-dihydrochromen-4-yl]piperazin-2-one (CID 15057429) is 4-benzyl-1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfanyl)-3,4-dihydrochromen-4-yl]piperazin-2-one.
What is the SMILES notation for 4-benzyl-1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfanyl)-3,4-dihydrochromen-4-yl]piperazin-2-one?
The canonical SMILES for 4-benzyl-1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfanyl)-3,4-dihydrochromen-4-yl]piperazin-2-one is CC1(C)Oc2ccc(SC(F)(F)F)cc2[C@H](N2CCN(Cc3ccccc3)CC2=O)[C@H]1O.
What is the InChIKey of 4-benzyl-1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfanyl)-3,4-dihydrochromen-4-yl]piperazin-2-one?
The InChIKey is ZAUWRDWWKVVECU-LEWJYISDSA-N. The full InChI is InChI=1S/C23H25F3N2O3S/c1-22(2)21(30)20(17-12-16(32-23(24,25)26)8-9-18(17)31-22)28-11-10-27(14-19(28)29)13-15-6-4-3-5-7-15/h3-9,12,20-21,30H,10-11,13-14H2,1-2H3/t20-,21+/m0/s1.
What are the key properties of 4-benzyl-1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfanyl)-3,4-dihydrochromen-4-yl]piperazin-2-one?
4-benzyl-1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfanyl)-3,4-dihydrochromen-4-yl]piperazin-2-one has a molecular weight of 466.53 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfanyl)-3,4-dihydrochromen-4-yl]piperazin-2-one is sourced from PubChem (CID 15057429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).