2,2,2-trifluoro-1-[(3S)-3-(2-piperidin-4-ylphenoxy)pyrrolidin-1-yl]ethanone

C17H21F3N2O2 — CID 58817435

IUPAC2,2,2-trifluoro-1-[(3S)-3-(2-piperidin-4-ylphenoxy)pyrrolidin-1-yl]ethanone
SMILESO=C(N1CC[C@H](Oc2ccccc2C2CCNCC2)C1)C(F)(F)F
InChIInChI=1S/C17H21F3N2O2/c18-17(19,20)16(23)22-10-7-13(11-22)24-15-4-2-1-3-14(15)12-5-8-21-9-6-12/h1-4,12-13,21H,5-11H2/t13-/m0/s1
InChIKeyRTVJMEDKXZCJRW-ZDUSSCGKSA-N
MW342.36 g/mol
LogP2.70
Rot. Bonds3

About 2,2,2-trifluoro-1-[(3S)-3-(2-piperidin-4-ylphenoxy)pyrrolidin-1-yl]ethanone

2,2,2-trifluoro-1-[(3S)-3-(2-piperidin-4-ylphenoxy)pyrrolidin-1-yl]ethanone (PubChem CID 58817435) has the molecular formula C17H21F3N2O2 and a molecular weight of 342.36 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[(3S)-3-(2-piperidin-4-ylphenoxy)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[(3S)-3-(2-piperidin-4-ylphenoxy)pyrrolidin-1-yl]ethanone
PubChem CID58817435
Molecular FormulaC17H21F3N2O2
Molecular Weight342.36 g/mol
Exact Mass342.16
IUPAC Name2,2,2-trifluoro-1-[(3S)-3-(2-piperidin-4-ylphenoxy)pyrrolidin-1-yl]ethanone
SMILESO=C(N1CC[C@H](Oc2ccccc2C2CCNCC2)C1)C(F)(F)F
InChIInChI=1S/C17H21F3N2O2/c18-17(19,20)16(23)22-10-7-13(11-22)24-15-4-2-1-3-14(15)12-5-8-21-9-6-12/h1-4,12-13,21H,5-11H2/t13-/m0/s1
InChIKeyRTVJMEDKXZCJRW-ZDUSSCGKSA-N
XLogP2.70
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[(3S)-3-(2-piperidin-4-ylphenoxy)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[(3S)-3-(2-piperidin-4-ylphenoxy)pyrrolidin-1-yl]ethanone (CID 58817435) is 2,2,2-trifluoro-1-[(3S)-3-(2-piperidin-4-ylphenoxy)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[(3S)-3-(2-piperidin-4-ylphenoxy)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[(3S)-3-(2-piperidin-4-ylphenoxy)pyrrolidin-1-yl]ethanone is O=C(N1CC[C@H](Oc2ccccc2C2CCNCC2)C1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[(3S)-3-(2-piperidin-4-ylphenoxy)pyrrolidin-1-yl]ethanone?
The InChIKey is RTVJMEDKXZCJRW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21F3N2O2/c18-17(19,20)16(23)22-10-7-13(11-22)24-15-4-2-1-3-14(15)12-5-8-21-9-6-12/h1-4,12-13,21H,5-11H2/t13-/m0/s1.
What are the key properties of 2,2,2-trifluoro-1-[(3S)-3-(2-piperidin-4-ylphenoxy)pyrrolidin-1-yl]ethanone?
2,2,2-trifluoro-1-[(3S)-3-(2-piperidin-4-ylphenoxy)pyrrolidin-1-yl]ethanone has a molecular weight of 342.36 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[(3S)-3-(2-piperidin-4-ylphenoxy)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 58817435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).