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

C18H22F3NO4S — CID 18645897

IUPAC1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(2,2,2-trifluoroethylsulfinyl)-3,4-dihydrochromen-4-yl]piperidin-2-one
SMILESCC1(C)Oc2ccc(S(=O)CC(F)(F)F)cc2[C@H](N2CCCCC2=O)[C@H]1O
InChIInChI=1S/C18H22F3NO4S/c1-17(2)16(24)15(22-8-4-3-5-14(22)23)12-9-11(6-7-13(12)26-17)27(25)10-18(19,20)21/h6-7,9,15-16,24H,3-5,8,10H2,1-2H3/t15-,16+,27?/m0/s1
InChIKeyKVKQXMPTUCVIGK-MDVIDPEKSA-N
MW405.44 g/mol
LogP2.94
Rot. Bonds3

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

1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(2,2,2-trifluoroethylsulfinyl)-3,4-dihydrochromen-4-yl]piperidin-2-one (PubChem CID 18645897) has the molecular formula C18H22F3NO4S and a molecular weight of 405.44 g/mol. Its IUPAC name is 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(2,2,2-trifluoroethylsulfinyl)-3,4-dihydrochromen-4-yl]piperidin-2-one.

Molecular Properties

Compound Name1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(2,2,2-trifluoroethylsulfinyl)-3,4-dihydrochromen-4-yl]piperidin-2-one
PubChem CID18645897
Molecular FormulaC18H22F3NO4S
Molecular Weight405.44 g/mol
Exact Mass405.12
IUPAC Name1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(2,2,2-trifluoroethylsulfinyl)-3,4-dihydrochromen-4-yl]piperidin-2-one
SMILESCC1(C)Oc2ccc(S(=O)CC(F)(F)F)cc2[C@H](N2CCCCC2=O)[C@H]1O
InChIInChI=1S/C18H22F3NO4S/c1-17(2)16(24)15(22-8-4-3-5-14(22)23)12-9-11(6-7-13(12)26-17)27(25)10-18(19,20)21/h6-7,9,15-16,24H,3-5,8,10H2,1-2H3/t15-,16+,27?/m0/s1
InChIKeyKVKQXMPTUCVIGK-MDVIDPEKSA-N
XLogP2.94
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(2,2,2-trifluoroethylsulfinyl)-3,4-dihydrochromen-4-yl]piperidin-2-one?
The IUPAC name of 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(2,2,2-trifluoroethylsulfinyl)-3,4-dihydrochromen-4-yl]piperidin-2-one (CID 18645897) is 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(2,2,2-trifluoroethylsulfinyl)-3,4-dihydrochromen-4-yl]piperidin-2-one.
What is the SMILES notation for 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(2,2,2-trifluoroethylsulfinyl)-3,4-dihydrochromen-4-yl]piperidin-2-one?
The canonical SMILES for 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(2,2,2-trifluoroethylsulfinyl)-3,4-dihydrochromen-4-yl]piperidin-2-one is CC1(C)Oc2ccc(S(=O)CC(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-(2,2,2-trifluoroethylsulfinyl)-3,4-dihydrochromen-4-yl]piperidin-2-one?
The InChIKey is KVKQXMPTUCVIGK-MDVIDPEKSA-N. The full InChI is InChI=1S/C18H22F3NO4S/c1-17(2)16(24)15(22-8-4-3-5-14(22)23)12-9-11(6-7-13(12)26-17)27(25)10-18(19,20)21/h6-7,9,15-16,24H,3-5,8,10H2,1-2H3/t15-,16+,27?/m0/s1.
What are the key properties of 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(2,2,2-trifluoroethylsulfinyl)-3,4-dihydrochromen-4-yl]piperidin-2-one?
1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(2,2,2-trifluoroethylsulfinyl)-3,4-dihydrochromen-4-yl]piperidin-2-one has a molecular weight of 405.44 g/mol, XLogP of 2.94, 3 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-(2,2,2-trifluoroethylsulfinyl)-3,4-dihydrochromen-4-yl]piperidin-2-one is sourced from PubChem (CID 18645897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).