2-(benzylamino)-1-[2-(2-fluorophenyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone

C26H24F4N2O — CID 46179448

IUPAC2-(benzylamino)-1-[2-(2-fluorophenyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(C(NCc1ccccc1)c1ccc(C(F)(F)F)cc1)N1CCCC1c1ccccc1F
InChIInChI=1S/C26H24F4N2O/c27-22-10-5-4-9-21(22)23-11-6-16-32(23)25(33)24(31-17-18-7-2-1-3-8-18)19-12-14-20(15-13-19)26(28,29)30/h1-5,7-10,12-15,23-24,31H,6,11,16-17H2
InChIKeyXTOZWBFRSMZFIS-UHFFFAOYSA-N
MW456.48 g/mol
LogP6.04
Rot. Bonds6

About 2-(benzylamino)-1-[2-(2-fluorophenyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone

2-(benzylamino)-1-[2-(2-fluorophenyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 46179448) has the molecular formula C26H24F4N2O and a molecular weight of 456.48 g/mol. Its IUPAC name is 2-(benzylamino)-1-[2-(2-fluorophenyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-(benzylamino)-1-[2-(2-fluorophenyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID46179448
Molecular FormulaC26H24F4N2O
Molecular Weight456.48 g/mol
Exact Mass456.18
IUPAC Name2-(benzylamino)-1-[2-(2-fluorophenyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(C(NCc1ccccc1)c1ccc(C(F)(F)F)cc1)N1CCCC1c1ccccc1F
InChIInChI=1S/C26H24F4N2O/c27-22-10-5-4-9-21(22)23-11-6-16-32(23)25(33)24(31-17-18-7-2-1-3-8-18)19-12-14-20(15-13-19)26(28,29)30/h1-5,7-10,12-15,23-24,31H,6,11,16-17H2
InChIKeyXTOZWBFRSMZFIS-UHFFFAOYSA-N
XLogP6.04
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.48
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-1-[2-(2-fluorophenyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-(benzylamino)-1-[2-(2-fluorophenyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (CID 46179448) is 2-(benzylamino)-1-[2-(2-fluorophenyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-(benzylamino)-1-[2-(2-fluorophenyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-(benzylamino)-1-[2-(2-fluorophenyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is O=C(C(NCc1ccccc1)c1ccc(C(F)(F)F)cc1)N1CCCC1c1ccccc1F.
What is the InChIKey of 2-(benzylamino)-1-[2-(2-fluorophenyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is XTOZWBFRSMZFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N2O/c27-22-10-5-4-9-21(22)23-11-6-16-32(23)25(33)24(31-17-18-7-2-1-3-8-18)19-12-14-20(15-13-19)26(28,29)30/h1-5,7-10,12-15,23-24,31H,6,11,16-17H2.
What are the key properties of 2-(benzylamino)-1-[2-(2-fluorophenyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
2-(benzylamino)-1-[2-(2-fluorophenyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 456.48 g/mol, XLogP of 6.04, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-1-[2-(2-fluorophenyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 46179448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).