2-(3-fluoroanilino)-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone

C26H24F4N2O2 — CID 46179247

IUPAC2-(3-fluoroanilino)-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESCOc1ccccc1C1CCCN1C(=O)C(Nc1cccc(F)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H24F4N2O2/c1-34-23-10-3-2-8-21(23)22-9-5-15-32(22)25(33)24(31-20-7-4-6-19(27)16-20)17-11-13-18(14-12-17)26(28,29)30/h2-4,6-8,10-14,16,22,24,31H,5,9,15H2,1H3
InChIKeyKDHDMTXXRXERLW-UHFFFAOYSA-N
MW472.48 g/mol
LogP6.37
Rot. Bonds6

About 2-(3-fluoroanilino)-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone

2-(3-fluoroanilino)-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 46179247) has the molecular formula C26H24F4N2O2 and a molecular weight of 472.48 g/mol. Its IUPAC name is 2-(3-fluoroanilino)-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-(3-fluoroanilino)-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID46179247
Molecular FormulaC26H24F4N2O2
Molecular Weight472.48 g/mol
Exact Mass472.18
IUPAC Name2-(3-fluoroanilino)-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
SMILESCOc1ccccc1C1CCCN1C(=O)C(Nc1cccc(F)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C26H24F4N2O2/c1-34-23-10-3-2-8-21(23)22-9-5-15-32(22)25(33)24(31-20-7-4-6-19(27)16-20)17-11-13-18(14-12-17)26(28,29)30/h2-4,6-8,10-14,16,22,24,31H,5,9,15H2,1H3
InChIKeyKDHDMTXXRXERLW-UHFFFAOYSA-N
XLogP6.37
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.48
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-anilino-1-[(2S)-2-(2-chlorophenyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 71580355
2-anilino-1-(2-pyridin-2-ylpyrrolidin-1-yl)-2-[4-(trifluoromethyl)phenyl]ethanone
CID 46178982
2-(benzylamino)-1-[2-(2-fluorophenyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 46179448
3-amino-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-methylbutan-1-one;hydrochloride
CID 120500295
1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-methyl-3-(methylamino)propan-1-one;hydrochloride
CID 119771470
2,2,2-trifluoro-1-[2-[2-[4-(trifluoromethyl)phenoxy]phenyl]pyrrolidin-1-yl]ethanone
CID 10135772
(E)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 46636964
[2-(2-methoxyphenyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 120734460
(2S)-1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)propan-1-one
CID 51923923
1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-(methylamino)ethanone
CID 83625391
1-[2-[2-methoxy-5-(trifluoromethyl)phenyl]pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
CID 176997633
4-[4-[1-(2-fluoroanilino)-2-[2-(2-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]phenyl]benzoic acid
CID 59200594

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoroanilino)-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-(3-fluoroanilino)-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone (CID 46179247) is 2-(3-fluoroanilino)-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-(3-fluoroanilino)-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-(3-fluoroanilino)-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is COc1ccccc1C1CCCN1C(=O)C(Nc1cccc(F)c1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(3-fluoroanilino)-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is KDHDMTXXRXERLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N2O2/c1-34-23-10-3-2-8-21(23)22-9-5-15-32(22)25(33)24(31-20-7-4-6-19(27)16-20)17-11-13-18(14-12-17)26(28,29)30/h2-4,6-8,10-14,16,22,24,31H,5,9,15H2,1H3.
What are the key properties of 2-(3-fluoroanilino)-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone?
2-(3-fluoroanilino)-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 472.48 g/mol, XLogP of 6.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoroanilino)-1-[2-(2-methoxyphenyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 46179247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).