1-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone

C22H22F6N2O — CID 58305435

IUPAC1-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESCN(C)C1CCN(c2cc(C(=O)Cc3cccc(C(F)(F)F)c3)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C22H22F6N2O/c1-29(2)18-6-7-30(13-18)19-11-15(10-17(12-19)22(26,27)28)20(31)9-14-4-3-5-16(8-14)21(23,24)25/h3-5,8,10-12,18H,6-7,9,13H2,1-2H3
InChIKeyAQCWQMSAKBLDPT-UHFFFAOYSA-N
MW444.42 g/mol
LogP5.29
Rot. Bonds5

About 1-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone

1-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 58305435) has the molecular formula C22H22F6N2O and a molecular weight of 444.42 g/mol. Its IUPAC name is 1-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID58305435
Molecular FormulaC22H22F6N2O
Molecular Weight444.42 g/mol
Exact Mass444.16
IUPAC Name1-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESCN(C)C1CCN(c2cc(C(=O)Cc3cccc(C(F)(F)F)c3)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C22H22F6N2O/c1-29(2)18-6-7-30(13-18)19-11-15(10-17(12-19)22(26,27)28)20(31)9-14-4-3-5-16(8-14)21(23,24)25/h3-5,8,10-12,18H,6-7,9,13H2,1-2H3
InChIKeyAQCWQMSAKBLDPT-UHFFFAOYSA-N
XLogP5.29
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.42
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone (CID 58305435) is 1-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone is CN(C)C1CCN(c2cc(C(=O)Cc3cccc(C(F)(F)F)c3)cc(C(F)(F)F)c2)C1.
What is the InChIKey of 1-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is AQCWQMSAKBLDPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F6N2O/c1-29(2)18-6-7-30(13-18)19-11-15(10-17(12-19)22(26,27)28)20(31)9-14-4-3-5-16(8-14)21(23,24)25/h3-5,8,10-12,18H,6-7,9,13H2,1-2H3.
What are the key properties of 1-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone?
1-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 444.42 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]-2-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 58305435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).