3-piperidin-1-yl-1-[(4R)-4-propyl-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidin-3-yl]propan-1-one

C17H29F3N2O3S — CID 57224629

IUPAC3-piperidin-1-yl-1-[(4R)-4-propyl-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidin-3-yl]propan-1-one
SMILESCCC[C@H]1CN(S(=O)(=O)CC(F)(F)F)CC1C(=O)CCN1CCCCC1
InChIInChI=1S/C17H29F3N2O3S/c1-2-6-14-11-22(26(24,25)13-17(18,19)20)12-15(14)16(23)7-10-21-8-4-3-5-9-21/h14-15H,2-13H2,1H3/t14-,15?/m0/s1
InChIKeyPCFARQAOSBEXNM-MLCCFXAWSA-N
MW398.49 g/mol
LogP2.67
Rot. Bonds8

About 3-piperidin-1-yl-1-[(4R)-4-propyl-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidin-3-yl]propan-1-one

3-piperidin-1-yl-1-[(4R)-4-propyl-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidin-3-yl]propan-1-one (PubChem CID 57224629) has the molecular formula C17H29F3N2O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is 3-piperidin-1-yl-1-[(4R)-4-propyl-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidin-3-yl]propan-1-one.

Molecular Properties

Compound Name3-piperidin-1-yl-1-[(4R)-4-propyl-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidin-3-yl]propan-1-one
PubChem CID57224629
Molecular FormulaC17H29F3N2O3S
Molecular Weight398.49 g/mol
Exact Mass398.19
IUPAC Name3-piperidin-1-yl-1-[(4R)-4-propyl-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidin-3-yl]propan-1-one
SMILESCCC[C@H]1CN(S(=O)(=O)CC(F)(F)F)CC1C(=O)CCN1CCCCC1
InChIInChI=1S/C17H29F3N2O3S/c1-2-6-14-11-22(26(24,25)13-17(18,19)20)12-15(14)16(23)7-10-21-8-4-3-5-9-21/h14-15H,2-13H2,1H3/t14-,15?/m0/s1
InChIKeyPCFARQAOSBEXNM-MLCCFXAWSA-N
XLogP2.67
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-4-pyrrolidin-1-ylbutan-1-one
CID 57228211
3-piperidin-1-yl-1-[(4R)-4-propyl-1-pyridin-3-ylsulfonylpyrrolidin-3-yl]propan-1-one
CID 57090730
1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]-10-morpholin-4-yldecan-1-one
CID 57254645
1-octylpyrrolidine;trifluoromethanesulfonic acid
CID 173043377
1-(2,2,2-trifluoroethylsulfonyl)pyrrolidine-3-carboxamide
CID 175836971
1-ethyl-4-(2,2,2-trifluoroethylsulfonyl)piperazine
CID 71158445
2-(azepin-1-yl)-1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]ethanone
CID 57258498
5-[(3S,4S)-3-carboxy-4-propylpyrrolidin-1-yl]sulfonyl-1-methylpyrrole-2-carboxylic acid
CID 70741309
3-piperidin-1-yl-N-propylpropanamide
CID 110688262
1-[(4R)-1-methylsulfonyl-4-propylpyrrolidin-3-yl]prop-2-en-1-one
CID 57148347
1,1,1-trifluoro-4-pyrrolidin-1-ylbutan-2-one
CID 82534998
1-decylpiperidine;methanesulfonic acid
CID 175874627

Frequently Asked Questions

What is the IUPAC name of 3-piperidin-1-yl-1-[(4R)-4-propyl-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidin-3-yl]propan-1-one?
The IUPAC name of 3-piperidin-1-yl-1-[(4R)-4-propyl-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidin-3-yl]propan-1-one (CID 57224629) is 3-piperidin-1-yl-1-[(4R)-4-propyl-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidin-3-yl]propan-1-one.
What is the SMILES notation for 3-piperidin-1-yl-1-[(4R)-4-propyl-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidin-3-yl]propan-1-one?
The canonical SMILES for 3-piperidin-1-yl-1-[(4R)-4-propyl-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidin-3-yl]propan-1-one is CCC[C@H]1CN(S(=O)(=O)CC(F)(F)F)CC1C(=O)CCN1CCCCC1.
What is the InChIKey of 3-piperidin-1-yl-1-[(4R)-4-propyl-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidin-3-yl]propan-1-one?
The InChIKey is PCFARQAOSBEXNM-MLCCFXAWSA-N. The full InChI is InChI=1S/C17H29F3N2O3S/c1-2-6-14-11-22(26(24,25)13-17(18,19)20)12-15(14)16(23)7-10-21-8-4-3-5-9-21/h14-15H,2-13H2,1H3/t14-,15?/m0/s1.
What are the key properties of 3-piperidin-1-yl-1-[(4R)-4-propyl-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidin-3-yl]propan-1-one?
3-piperidin-1-yl-1-[(4R)-4-propyl-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidin-3-yl]propan-1-one has a molecular weight of 398.49 g/mol, XLogP of 2.67, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-1-yl-1-[(4R)-4-propyl-1-(2,2,2-trifluoroethylsulfonyl)pyrrolidin-3-yl]propan-1-one is sourced from PubChem (CID 57224629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).