(3S)-1-[(1S,3R)-2,2,3-trifluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]piperidin-3-ol

C15H18F3NO4S — CID 122532844

IUPAC(3S)-1-[(1S,3R)-2,2,3-trifluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]piperidin-3-ol
SMILESCS(=O)(=O)c1ccc(N2CCC[C@H](O)C2)c2c1[C@H](O)C(F)(F)[C@@H]2F
InChIInChI=1S/C15H18F3NO4S/c1-24(22,23)10-5-4-9(19-6-2-3-8(20)7-19)11-12(10)14(21)15(17,18)13(11)16/h4-5,8,13-14,20-21H,2-3,6-7H2,1H3/t8-,13+,14-/m0/s1
InChIKeyMTXVARGKPDTFLG-PCTYZZJISA-N
MW365.37 g/mol
LogP1.74
Rot. Bonds2

About (3S)-1-[(1S,3R)-2,2,3-trifluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]piperidin-3-ol

(3S)-1-[(1S,3R)-2,2,3-trifluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]piperidin-3-ol (PubChem CID 122532844) has the molecular formula C15H18F3NO4S and a molecular weight of 365.37 g/mol. Its IUPAC name is (3S)-1-[(1S,3R)-2,2,3-trifluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]piperidin-3-ol.

Molecular Properties

Compound Name(3S)-1-[(1S,3R)-2,2,3-trifluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]piperidin-3-ol
PubChem CID122532844
Molecular FormulaC15H18F3NO4S
Molecular Weight365.37 g/mol
Exact Mass365.09
IUPAC Name(3S)-1-[(1S,3R)-2,2,3-trifluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]piperidin-3-ol
SMILESCS(=O)(=O)c1ccc(N2CCC[C@H](O)C2)c2c1[C@H](O)C(F)(F)[C@@H]2F
InChIInChI=1S/C15H18F3NO4S/c1-24(22,23)10-5-4-9(19-6-2-3-8(20)7-19)11-12(10)14(21)15(17,18)13(11)16/h4-5,8,13-14,20-21H,2-3,6-7H2,1H3/t8-,13+,14-/m0/s1
InChIKeyMTXVARGKPDTFLG-PCTYZZJISA-N
XLogP1.74
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.37
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(1S,3R)-2,2,3-trifluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]piperidin-3-ol?
The IUPAC name of (3S)-1-[(1S,3R)-2,2,3-trifluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]piperidin-3-ol (CID 122532844) is (3S)-1-[(1S,3R)-2,2,3-trifluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]piperidin-3-ol.
What is the SMILES notation for (3S)-1-[(1S,3R)-2,2,3-trifluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]piperidin-3-ol?
The canonical SMILES for (3S)-1-[(1S,3R)-2,2,3-trifluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]piperidin-3-ol is CS(=O)(=O)c1ccc(N2CCC[C@H](O)C2)c2c1[C@H](O)C(F)(F)[C@@H]2F.
What is the InChIKey of (3S)-1-[(1S,3R)-2,2,3-trifluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]piperidin-3-ol?
The InChIKey is MTXVARGKPDTFLG-PCTYZZJISA-N. The full InChI is InChI=1S/C15H18F3NO4S/c1-24(22,23)10-5-4-9(19-6-2-3-8(20)7-19)11-12(10)14(21)15(17,18)13(11)16/h4-5,8,13-14,20-21H,2-3,6-7H2,1H3/t8-,13+,14-/m0/s1.
What are the key properties of (3S)-1-[(1S,3R)-2,2,3-trifluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]piperidin-3-ol?
(3S)-1-[(1S,3R)-2,2,3-trifluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]piperidin-3-ol has a molecular weight of 365.37 g/mol, XLogP of 1.74, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(1S,3R)-2,2,3-trifluoro-1-hydroxy-7-methylsulfonyl-1,3-dihydroinden-4-yl]piperidin-3-ol is sourced from PubChem (CID 122532844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).