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

C23H26F2N2O4S — CID 19905415

IUPAC4-benzyl-1-[6-(difluoromethylsulfinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazin-2-one
SMILESCC1(C)Oc2ccc(S(=O)C(F)F)cc2C(N2CCN(Cc3ccccc3)CC2=O)C1O
InChIInChI=1S/C23H26F2N2O4S/c1-23(2)21(29)20(17-12-16(32(30)22(24)25)8-9-18(17)31-23)27-11-10-26(14-19(27)28)13-15-6-4-3-5-7-15/h3-9,12,20-22,29H,10-11,13-14H2,1-2H3
InChIKeySFNLNNZEZCBAEN-UHFFFAOYSA-N
MW464.53 g/mol
LogP2.93
Rot. Bonds5

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

4-benzyl-1-[6-(difluoromethylsulfinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazin-2-one (PubChem CID 19905415) has the molecular formula C23H26F2N2O4S and a molecular weight of 464.53 g/mol. Its IUPAC name is 4-benzyl-1-[6-(difluoromethylsulfinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazin-2-one.

Molecular Properties

Compound Name4-benzyl-1-[6-(difluoromethylsulfinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazin-2-one
PubChem CID19905415
Molecular FormulaC23H26F2N2O4S
Molecular Weight464.53 g/mol
Exact Mass464.16
IUPAC Name4-benzyl-1-[6-(difluoromethylsulfinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazin-2-one
SMILESCC1(C)Oc2ccc(S(=O)C(F)F)cc2C(N2CCN(Cc3ccccc3)CC2=O)C1O
InChIInChI=1S/C23H26F2N2O4S/c1-23(2)21(29)20(17-12-16(32(30)22(24)25)8-9-18(17)31-23)27-11-10-26(14-19(27)28)13-15-6-4-3-5-7-15/h3-9,12,20-22,29H,10-11,13-14H2,1-2H3
InChIKeySFNLNNZEZCBAEN-UHFFFAOYSA-N
XLogP2.93
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-1-[6-(difluoromethylsulfinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazin-2-one?
The IUPAC name of 4-benzyl-1-[6-(difluoromethylsulfinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazin-2-one (CID 19905415) is 4-benzyl-1-[6-(difluoromethylsulfinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazin-2-one.
What is the SMILES notation for 4-benzyl-1-[6-(difluoromethylsulfinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazin-2-one?
The canonical SMILES for 4-benzyl-1-[6-(difluoromethylsulfinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazin-2-one is CC1(C)Oc2ccc(S(=O)C(F)F)cc2C(N2CCN(Cc3ccccc3)CC2=O)C1O.
What is the InChIKey of 4-benzyl-1-[6-(difluoromethylsulfinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazin-2-one?
The InChIKey is SFNLNNZEZCBAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F2N2O4S/c1-23(2)21(29)20(17-12-16(32(30)22(24)25)8-9-18(17)31-23)27-11-10-26(14-19(27)28)13-15-6-4-3-5-7-15/h3-9,12,20-22,29H,10-11,13-14H2,1-2H3.
What are the key properties of 4-benzyl-1-[6-(difluoromethylsulfinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazin-2-one?
4-benzyl-1-[6-(difluoromethylsulfinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazin-2-one has a molecular weight of 464.53 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-1-[6-(difluoromethylsulfinyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]piperazin-2-one is sourced from PubChem (CID 19905415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).