(3R)-1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-(trifluoromethyl)pyrrolidin-3-ol

C12H21F3N2O3S — CID 97045269

IUPAC(3R)-1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-(trifluoromethyl)pyrrolidin-3-ol
SMILESCS(=O)(=O)N1CCC[C@@H](CN2CC[C@](O)(C(F)(F)F)C2)C1
InChIInChI=1S/C12H21F3N2O3S/c1-21(19,20)17-5-2-3-10(8-17)7-16-6-4-11(18,9-16)12(13,14)15/h10,18H,2-9H2,1H3/t10-,11+/m0/s1
InChIKeyNPYGCXWJIXURME-WDEREUQCSA-N
MW330.37 g/mol
LogP0.66
Rot. Bonds3

About (3R)-1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-(trifluoromethyl)pyrrolidin-3-ol

(3R)-1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-(trifluoromethyl)pyrrolidin-3-ol (PubChem CID 97045269) has the molecular formula C12H21F3N2O3S and a molecular weight of 330.37 g/mol. Its IUPAC name is (3R)-1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-(trifluoromethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-(trifluoromethyl)pyrrolidin-3-ol
PubChem CID97045269
Molecular FormulaC12H21F3N2O3S
Molecular Weight330.37 g/mol
Exact Mass330.12
IUPAC Name(3R)-1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-(trifluoromethyl)pyrrolidin-3-ol
SMILESCS(=O)(=O)N1CCC[C@@H](CN2CC[C@](O)(C(F)(F)F)C2)C1
InChIInChI=1S/C12H21F3N2O3S/c1-21(19,20)17-5-2-3-10(8-17)7-16-6-4-11(18,9-16)12(13,14)15/h10,18H,2-9H2,1H3/t10-,11+/m0/s1
InChIKeyNPYGCXWJIXURME-WDEREUQCSA-N
XLogP0.66
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.37
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,5-Dimethylpiperidin-1-yl)sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol
CID 75513949
1-[(1-Methylsulfonylpiperidin-3-yl)methyl]-3-(trifluoromethyl)pyrrolidin-3-ol
CID 86778781
(3R)-1-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]-3-(trifluoromethyl)pyrrolidin-3-ol
CID 97045268
(3R)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol
CID 97790306
(3R)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol
CID 97790308
(3S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol
CID 98890808
(3S)-1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-3-(trifluoromethyl)pyrrolidin-3-ol
CID 98890809
(3S)-1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-(trifluoromethyl)pyrrolidin-3-ol
CID 100083523
(3S)-1-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]-3-(trifluoromethyl)pyrrolidin-3-ol
CID 100083525
1-[(1-Methylsulfonylpiperidin-3-yl)methyl]-4-(trifluoromethyl)piperidin-4-ol
CID 109848537
3-[(4,4-difluoropiperidin-1-yl)methyl]-N,N-diethyl-3-hydroxypyrrolidine-1-sulfonamide
CID 110097929
3-[(4,4-Difluoropiperidin-1-yl)methyl]-1-propan-2-ylsulfonylpyrrolidin-3-ol
CID 110098088

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-(trifluoromethyl)pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-(trifluoromethyl)pyrrolidin-3-ol (CID 97045269) is (3R)-1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-(trifluoromethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-(trifluoromethyl)pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-(trifluoromethyl)pyrrolidin-3-ol is CS(=O)(=O)N1CCC[C@@H](CN2CC[C@](O)(C(F)(F)F)C2)C1.
What is the InChIKey of (3R)-1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-(trifluoromethyl)pyrrolidin-3-ol?
The InChIKey is NPYGCXWJIXURME-WDEREUQCSA-N. The full InChI is InChI=1S/C12H21F3N2O3S/c1-21(19,20)17-5-2-3-10(8-17)7-16-6-4-11(18,9-16)12(13,14)15/h10,18H,2-9H2,1H3/t10-,11+/m0/s1.
What are the key properties of (3R)-1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-(trifluoromethyl)pyrrolidin-3-ol?
(3R)-1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-(trifluoromethyl)pyrrolidin-3-ol has a molecular weight of 330.37 g/mol, XLogP of 0.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-3-(trifluoromethyl)pyrrolidin-3-ol is sourced from PubChem (CID 97045269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).