2-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethanone

C15H25F3N2O2 — CID 99105724

IUPAC2-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethanone
SMILESO=C(CN1CCC[C@H]1CCCO)N1CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C15H25F3N2O2/c16-15(17,18)12-4-1-8-20(10-12)14(22)11-19-7-2-5-13(19)6-3-9-21/h12-13,21H,1-11H2/t12-,13-/m0/s1
InChIKeyPAUIMHAOTLDLHI-STQMWFEESA-N
MW322.37 g/mol
LogP2.02
Rot. Bonds5

About 2-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethanone

2-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethanone (PubChem CID 99105724) has the molecular formula C15H25F3N2O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 2-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethanone
PubChem CID99105724
Molecular FormulaC15H25F3N2O2
Molecular Weight322.37 g/mol
Exact Mass322.19
IUPAC Name2-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethanone
SMILESO=C(CN1CCC[C@H]1CCCO)N1CCC[C@H](C(F)(F)F)C1
InChIInChI=1S/C15H25F3N2O2/c16-15(17,18)12-4-1-8-20(10-12)14(22)11-19-7-2-5-13(19)6-3-9-21/h12-13,21H,1-11H2/t12-,13-/m0/s1
InChIKeyPAUIMHAOTLDLHI-STQMWFEESA-N
XLogP2.02
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(2-hydroxyethyl)piperidin-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 71999950
2-[2-(2-hydroxyethyl)piperidin-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 72137291
3-[3-(2-Hydroxyethyl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 56792531
2-[2-(3-Hydroxypropyl)pyrrolidin-1-yl]-1-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 71999951
(3R)-3-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 95630201
(3R)-3-[(3S)-3-(2-hydroxyethyl)piperidin-1-yl]-1-(2,2,2-trifluoroethyl)pyrrolidin-2-one
CID 95630202
2-[(2R)-2-(2-hydroxyethyl)piperidin-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 95765100
2-[(2S)-2-(2-hydroxyethyl)piperidin-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 95765101
2-[(2R)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 97572401
2-[(2R)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-1-[(3R)-3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 97572402
2-[(3R)-3-(2-hydroxyethyl)piperidin-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 97572403
2-[(3S)-3-(2-hydroxyethyl)piperidin-1-yl]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 97572404

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethanone (CID 99105724) is 2-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethanone is O=C(CN1CCC[C@H]1CCCO)N1CCC[C@H](C(F)(F)F)C1.
What is the InChIKey of 2-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethanone?
The InChIKey is PAUIMHAOTLDLHI-STQMWFEESA-N. The full InChI is InChI=1S/C15H25F3N2O2/c16-15(17,18)12-4-1-8-20(10-12)14(22)11-19-7-2-5-13(19)6-3-9-21/h12-13,21H,1-11H2/t12-,13-/m0/s1.
What are the key properties of 2-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethanone?
2-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethanone has a molecular weight of 322.37 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(3-hydroxypropyl)pyrrolidin-1-yl]-1-[(3S)-3-(trifluoromethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 99105724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).