1-[4-(difluoromethoxy)phenyl]-4-(1-phenylethylamino)-2-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one

C26H21F5N2O2 — CID 77201391

IUPAC1-[4-(difluoromethoxy)phenyl]-4-(1-phenylethylamino)-2-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
SMILESCC(NC1=CC(c2cccc(C(F)(F)F)c2)N(c2ccc(OC(F)F)cc2)C1=O)c1ccccc1
InChIInChI=1S/C26H21F5N2O2/c1-16(17-6-3-2-4-7-17)32-22-15-23(18-8-5-9-19(14-18)26(29,30)31)33(24(22)34)20-10-12-21(13-11-20)35-25(27)28/h2-16,23,25,32H,1H3
InChIKeyNVPUWVZAHKPNJH-UHFFFAOYSA-N
MW488.46 g/mol
LogP6.63
Rot. Bonds7

About 1-[4-(difluoromethoxy)phenyl]-4-(1-phenylethylamino)-2-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one

1-[4-(difluoromethoxy)phenyl]-4-(1-phenylethylamino)-2-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one (PubChem CID 77201391) has the molecular formula C26H21F5N2O2 and a molecular weight of 488.46 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-4-(1-phenylethylamino)-2-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-4-(1-phenylethylamino)-2-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
PubChem CID77201391
Molecular FormulaC26H21F5N2O2
Molecular Weight488.46 g/mol
Exact Mass488.15
IUPAC Name1-[4-(difluoromethoxy)phenyl]-4-(1-phenylethylamino)-2-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
SMILESCC(NC1=CC(c2cccc(C(F)(F)F)c2)N(c2ccc(OC(F)F)cc2)C1=O)c1ccccc1
InChIInChI=1S/C26H21F5N2O2/c1-16(17-6-3-2-4-7-17)32-22-15-23(18-8-5-9-19(14-18)26(29,30)31)33(24(22)34)20-10-12-21(13-11-20)35-25(27)28/h2-16,23,25,32H,1H3
InChIKeyNVPUWVZAHKPNJH-UHFFFAOYSA-N
XLogP6.63
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.46
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-[4-(difluoromethoxy)phenyl]-2-(3,5-difluorophenyl)-4-[[(1R)-1-phenylethyl]amino]-2H-pyrrol-5-one
CID 66936906
(2R)-1-[4-(difluoromethoxy)phenyl]-2-(3,5-difluorophenyl)-4-[[(1R)-1-phenylethyl]amino]-2H-pyrrol-5-one
CID 66936936
1-[4-(difluoromethoxy)phenyl]-2-(3,5-difluorophenyl)-4-[[(1R)-1-phenylethyl]amino]-2H-pyrrol-5-one
CID 66936905
2-[3-(1,1-difluoroethyl)phenyl]-4-[4-(difluoromethoxy)anilino]-1-[4-(difluoromethyl)phenyl]-2H-pyrrol-5-one
CID 143883239
(2S)-1-phenyl-4-[(2S)-2-phenylpropyl]-2-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 58129489
1-[4-(difluoromethoxy)phenyl]-4-(1-phenylethylamino)-2H-pyrrol-5-one;1,3-difluoro-5-methylbenzene
CID 143883219
(5S)-1-[4-(difluoromethoxy)phenyl]-3-[(1R)-1-phenylethyl]imino-5-[3-(trifluoromethoxy)phenyl]pyrrolidin-2-one
CID 90716404
2-[3-(difluoromethoxy)phenyl]-4-[2-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]propyl]-1-phenyl-2H-pyrrol-5-one
CID 58129512
2-(3-iodophenyl)-4-[4-(trifluoromethyl)anilino]-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 162713246
(2R)-4-(2-phenylethylamino)-2-[3-(2,2,2-trifluoroethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 87581414
2-(3-hydroxyphenyl)-4-(4-methylanilino)-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 70965380
(2R)-2-[3-(trifluoromethoxy)phenyl]-1-[4-(trifluoromethyl)phenyl]-4-[2-[2-(trifluoromethyl)pyrimidin-4-yl]propan-2-ylamino]-2H-pyrrol-5-one
CID 86650870

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-4-(1-phenylethylamino)-2-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-4-(1-phenylethylamino)-2-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one (CID 77201391) is 1-[4-(difluoromethoxy)phenyl]-4-(1-phenylethylamino)-2-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-4-(1-phenylethylamino)-2-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-4-(1-phenylethylamino)-2-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one is CC(NC1=CC(c2cccc(C(F)(F)F)c2)N(c2ccc(OC(F)F)cc2)C1=O)c1ccccc1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-4-(1-phenylethylamino)-2-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one?
The InChIKey is NVPUWVZAHKPNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F5N2O2/c1-16(17-6-3-2-4-7-17)32-22-15-23(18-8-5-9-19(14-18)26(29,30)31)33(24(22)34)20-10-12-21(13-11-20)35-25(27)28/h2-16,23,25,32H,1H3.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-4-(1-phenylethylamino)-2-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one?
1-[4-(difluoromethoxy)phenyl]-4-(1-phenylethylamino)-2-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one has a molecular weight of 488.46 g/mol, XLogP of 6.63, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(difluoromethoxy)phenyl]-4-(1-phenylethylamino)-2-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 77201391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).