1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfinyl)-3,4-dihydrochromen-4-yl]piperidin-2-one

C17H20F3NO4S — CID 15057421

IUPAC1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfinyl)-3,4-dihydrochromen-4-yl]piperidin-2-one
SMILESCC1(C)Oc2ccc(S(=O)C(F)(F)F)cc2[C@H](N2CCCCC2=O)[C@H]1O
InChIInChI=1S/C17H20F3NO4S/c1-16(2)15(23)14(21-8-4-3-5-13(21)22)11-9-10(6-7-12(11)25-16)26(24)17(18,19)20/h6-7,9,14-15,23H,3-5,8H2,1-2H3/t14-,15+,26?/m0/s1
InChIKeyJSNPWSYRTUPOAH-FFHMFIJKSA-N
MW391.41 g/mol
LogP2.90
Rot. Bonds2

About 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfinyl)-3,4-dihydrochromen-4-yl]piperidin-2-one

1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfinyl)-3,4-dihydrochromen-4-yl]piperidin-2-one (PubChem CID 15057421) has the molecular formula C17H20F3NO4S and a molecular weight of 391.41 g/mol. Its IUPAC name is 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfinyl)-3,4-dihydrochromen-4-yl]piperidin-2-one.

Molecular Properties

Compound Name1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfinyl)-3,4-dihydrochromen-4-yl]piperidin-2-one
PubChem CID15057421
Molecular FormulaC17H20F3NO4S
Molecular Weight391.41 g/mol
Exact Mass391.11
IUPAC Name1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfinyl)-3,4-dihydrochromen-4-yl]piperidin-2-one
SMILESCC1(C)Oc2ccc(S(=O)C(F)(F)F)cc2[C@H](N2CCCCC2=O)[C@H]1O
InChIInChI=1S/C17H20F3NO4S/c1-16(2)15(23)14(21-8-4-3-5-13(21)22)11-9-10(6-7-12(11)25-16)26(24)17(18,19)20/h6-7,9,14-15,23H,3-5,8H2,1-2H3/t14-,15+,26?/m0/s1
InChIKeyJSNPWSYRTUPOAH-FFHMFIJKSA-N
XLogP2.90
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfinyl)-3,4-dihydrochromen-4-yl]piperidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfinyl)-3,4-dihydrochromen-4-yl]piperidin-2-one?
The IUPAC name of 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfinyl)-3,4-dihydrochromen-4-yl]piperidin-2-one (CID 15057421) is 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfinyl)-3,4-dihydrochromen-4-yl]piperidin-2-one.
What is the SMILES notation for 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfinyl)-3,4-dihydrochromen-4-yl]piperidin-2-one?
The canonical SMILES for 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfinyl)-3,4-dihydrochromen-4-yl]piperidin-2-one is CC1(C)Oc2ccc(S(=O)C(F)(F)F)cc2[C@H](N2CCCCC2=O)[C@H]1O.
What is the InChIKey of 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfinyl)-3,4-dihydrochromen-4-yl]piperidin-2-one?
The InChIKey is JSNPWSYRTUPOAH-FFHMFIJKSA-N. The full InChI is InChI=1S/C17H20F3NO4S/c1-16(2)15(23)14(21-8-4-3-5-13(21)22)11-9-10(6-7-12(11)25-16)26(24)17(18,19)20/h6-7,9,14-15,23H,3-5,8H2,1-2H3/t14-,15+,26?/m0/s1.
What are the key properties of 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfinyl)-3,4-dihydrochromen-4-yl]piperidin-2-one?
1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfinyl)-3,4-dihydrochromen-4-yl]piperidin-2-one has a molecular weight of 391.41 g/mol, XLogP of 2.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfinyl)-3,4-dihydrochromen-4-yl]piperidin-2-one is sourced from PubChem (CID 15057421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).