1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone

C17H17F3N2O — CID 95579177

IUPAC1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1cccc(C(F)(F)F)c1)N1CCC[C@H]1c1ccc[nH]1
InChIInChI=1S/C17H17F3N2O/c18-17(19,20)13-5-1-4-12(10-13)11-16(23)22-9-3-7-15(22)14-6-2-8-21-14/h1-2,4-6,8,10,15,21H,3,7,9,11H2/t15-/m0/s1
InChIKeyFVNYWFPVBRKEGN-HNNXBMFYSA-N
MW322.33 g/mol
LogP3.94
Rot. Bonds3

About 1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone

1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 95579177) has the molecular formula C17H17F3N2O and a molecular weight of 322.33 g/mol. Its IUPAC name is 1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID95579177
Molecular FormulaC17H17F3N2O
Molecular Weight322.33 g/mol
Exact Mass322.13
IUPAC Name1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESO=C(Cc1cccc(C(F)(F)F)c1)N1CCC[C@H]1c1ccc[nH]1
InChIInChI=1S/C17H17F3N2O/c18-17(19,20)13-5-1-4-12(10-13)11-16(23)22-9-3-7-15(22)14-6-2-8-21-14/h1-2,4-6,8,10,15,21H,3,7,9,11H2/t15-/m0/s1
InChIKeyFVNYWFPVBRKEGN-HNNXBMFYSA-N
XLogP3.94
TPSA36.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone (CID 95579177) is 1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone is O=C(Cc1cccc(C(F)(F)F)c1)N1CCC[C@H]1c1ccc[nH]1.
What is the InChIKey of 1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is FVNYWFPVBRKEGN-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H17F3N2O/c18-17(19,20)13-5-1-4-12(10-13)11-16(23)22-9-3-7-15(22)14-6-2-8-21-14/h1-2,4-6,8,10,15,21H,3,7,9,11H2/t15-/m0/s1.
What are the key properties of 1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone?
1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 322.33 g/mol, XLogP of 3.94, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]-2-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 95579177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).