1-[(3S,4R)-6-(difluoromethylsulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-propan-2-ylpiperazin-2-one

C19H26F2N2O5S — CID 67918412

IUPAC1-[(3S,4R)-6-(difluoromethylsulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-propan-2-ylpiperazin-2-one
SMILESCC(C)N1CCN([C@@H]2c3cc(S(=O)(=O)C(F)F)ccc3OC(C)(C)[C@H]2O)C(=O)C1
InChIInChI=1S/C19H26F2N2O5S/c1-11(2)22-7-8-23(15(24)10-22)16-13-9-12(29(26,27)18(20)21)5-6-14(13)28-19(3,4)17(16)25/h5-6,9,11,16-18,25H,7-8,10H2,1-4H3/t16-,17+/m1/s1
InChIKeyKXLXZRJSEFGYRZ-SJORKVTESA-N
MW432.49 g/mol
LogP1.81
Rot. Bonds4

About 1-[(3S,4R)-6-(difluoromethylsulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-propan-2-ylpiperazin-2-one

1-[(3S,4R)-6-(difluoromethylsulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-propan-2-ylpiperazin-2-one (PubChem CID 67918412) has the molecular formula C19H26F2N2O5S and a molecular weight of 432.49 g/mol. Its IUPAC name is 1-[(3S,4R)-6-(difluoromethylsulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-propan-2-ylpiperazin-2-one.

Molecular Properties

Compound Name1-[(3S,4R)-6-(difluoromethylsulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-propan-2-ylpiperazin-2-one
PubChem CID67918412
Molecular FormulaC19H26F2N2O5S
Molecular Weight432.49 g/mol
Exact Mass432.15
IUPAC Name1-[(3S,4R)-6-(difluoromethylsulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-propan-2-ylpiperazin-2-one
SMILESCC(C)N1CCN([C@@H]2c3cc(S(=O)(=O)C(F)F)ccc3OC(C)(C)[C@H]2O)C(=O)C1
InChIInChI=1S/C19H26F2N2O5S/c1-11(2)22-7-8-23(15(24)10-22)16-13-9-12(29(26,27)18(20)21)5-6-14(13)28-19(3,4)17(16)25/h5-6,9,11,16-18,25H,7-8,10H2,1-4H3/t16-,17+/m1/s1
InChIKeyKXLXZRJSEFGYRZ-SJORKVTESA-N
XLogP1.81
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-6-(difluoromethylsulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-propan-2-ylpiperazin-2-one?
The IUPAC name of 1-[(3S,4R)-6-(difluoromethylsulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-propan-2-ylpiperazin-2-one (CID 67918412) is 1-[(3S,4R)-6-(difluoromethylsulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-propan-2-ylpiperazin-2-one.
What is the SMILES notation for 1-[(3S,4R)-6-(difluoromethylsulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-propan-2-ylpiperazin-2-one?
The canonical SMILES for 1-[(3S,4R)-6-(difluoromethylsulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-propan-2-ylpiperazin-2-one is CC(C)N1CCN([C@@H]2c3cc(S(=O)(=O)C(F)F)ccc3OC(C)(C)[C@H]2O)C(=O)C1.
What is the InChIKey of 1-[(3S,4R)-6-(difluoromethylsulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-propan-2-ylpiperazin-2-one?
The InChIKey is KXLXZRJSEFGYRZ-SJORKVTESA-N. The full InChI is InChI=1S/C19H26F2N2O5S/c1-11(2)22-7-8-23(15(24)10-22)16-13-9-12(29(26,27)18(20)21)5-6-14(13)28-19(3,4)17(16)25/h5-6,9,11,16-18,25H,7-8,10H2,1-4H3/t16-,17+/m1/s1.
What are the key properties of 1-[(3S,4R)-6-(difluoromethylsulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-propan-2-ylpiperazin-2-one?
1-[(3S,4R)-6-(difluoromethylsulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-propan-2-ylpiperazin-2-one has a molecular weight of 432.49 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-6-(difluoromethylsulfonyl)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-4-propan-2-ylpiperazin-2-one is sourced from PubChem (CID 67918412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).