1-(2-methylpropyl)-4-[(3S)-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidin-3-yl]piperidine

C15H27F3N2O2S — CID 26404136

IUPAC1-(2-methylpropyl)-4-[(3S)-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidin-3-yl]piperidine
SMILESCC(C)CN1CCC([C@@H]2CCN(S(=O)(=O)CC(F)(F)F)C2)CC1
InChIInChI=1S/C15H27F3N2O2S/c1-12(2)9-19-6-3-13(4-7-19)14-5-8-20(10-14)23(21,22)11-15(16,17)18/h12-14H,3-11H2,1-2H3/t14-/m1/s1
InChIKeyCVQVEBSPWBQVCS-CQSZACIVSA-N
MW356.45 g/mol
LogP2.57
Rot. Bonds5

About 1-(2-methylpropyl)-4-[(3S)-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidin-3-yl]piperidine

1-(2-methylpropyl)-4-[(3S)-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidin-3-yl]piperidine (PubChem CID 26404136) has the molecular formula C15H27F3N2O2S and a molecular weight of 356.45 g/mol. Its IUPAC name is 1-(2-methylpropyl)-4-[(3S)-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidin-3-yl]piperidine.

Molecular Properties

Compound Name1-(2-methylpropyl)-4-[(3S)-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidin-3-yl]piperidine
PubChem CID26404136
Molecular FormulaC15H27F3N2O2S
Molecular Weight356.45 g/mol
Exact Mass356.17
IUPAC Name1-(2-methylpropyl)-4-[(3S)-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidin-3-yl]piperidine
SMILESCC(C)CN1CCC([C@@H]2CCN(S(=O)(=O)CC(F)(F)F)C2)CC1
InChIInChI=1S/C15H27F3N2O2S/c1-12(2)9-19-6-3-13(4-7-19)14-5-8-20(10-14)23(21,22)11-15(16,17)18/h12-14H,3-11H2,1-2H3/t14-/m1/s1
InChIKeyCVQVEBSPWBQVCS-CQSZACIVSA-N
XLogP2.57
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-Isobutyl-4-{1-[(2,2,2-trifluoroethyl)sulfonyl]-3-pyrrolidinyl}piperidine
CID 45249519
2-Methyl-8-[(3,3,3-trifluoropropyl)sulfonyl]-2,8-diazaspiro[4.5]decane
CID 50949833
4-Propan-2-yl-1-(2,2,2-trifluoroethylsulfonyl)piperidine
CID 59921674
4-Methyl-1-(3,3,3-trifluoropropylsulfonyl)piperidine
CID 71114479
Trifluoromethylsulfonyl 3-(1-methylpyrrolidin-3-yl)propane-1-sulfonate
CID 87060022
(3R,4R)-4-methyl-3-propan-2-yl-1-(2,2,2-trifluoroethylsulfonyl)piperidine
CID 117882305
(3R,4R)-3,4-dimethyl-1-(2,2,2-trifluoroethylsulfonyl)piperidine
CID 117884544
(3R)-3-methyl-1-[[1-(3,3,3-trifluoropropyl)piperidin-4-yl]methylsulfonyl]piperidine
CID 132248283
4-Pentan-3-yl-1-(2,2,2-trifluoroethylsulfonyl)piperidine
CID 142124886
(4R)-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pentane-2-sulfinamide
CID 153419072
4-Tert-butyl-1-(2,2,2-trifluoroethylsulfonyl)piperidine
CID 155458510
3,3-Difluoro-1-methylsulfonyl-5-propan-2-ylpiperidine
CID 170610814

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-4-[(3S)-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidin-3-yl]piperidine?
The IUPAC name of 1-(2-methylpropyl)-4-[(3S)-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidin-3-yl]piperidine (CID 26404136) is 1-(2-methylpropyl)-4-[(3S)-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidin-3-yl]piperidine.
What is the SMILES notation for 1-(2-methylpropyl)-4-[(3S)-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidin-3-yl]piperidine?
The canonical SMILES for 1-(2-methylpropyl)-4-[(3S)-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidin-3-yl]piperidine is CC(C)CN1CCC([C@@H]2CCN(S(=O)(=O)CC(F)(F)F)C2)CC1.
What is the InChIKey of 1-(2-methylpropyl)-4-[(3S)-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidin-3-yl]piperidine?
The InChIKey is CVQVEBSPWBQVCS-CQSZACIVSA-N. The full InChI is InChI=1S/C15H27F3N2O2S/c1-12(2)9-19-6-3-13(4-7-19)14-5-8-20(10-14)23(21,22)11-15(16,17)18/h12-14H,3-11H2,1-2H3/t14-/m1/s1.
What are the key properties of 1-(2-methylpropyl)-4-[(3S)-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidin-3-yl]piperidine?
1-(2-methylpropyl)-4-[(3S)-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidin-3-yl]piperidine has a molecular weight of 356.45 g/mol, XLogP of 2.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-4-[(3S)-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidin-3-yl]piperidine is sourced from PubChem (CID 26404136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).