2-[3-(1,1-difluoroethyl)phenyl]-4-[4-(difluoromethoxy)anilino]-1-[4-(difluoromethyl)phenyl]-2H-pyrrol-5-one

C26H20F6N2O2 — CID 143883239

IUPAC2-[3-(1,1-difluoroethyl)phenyl]-4-[4-(difluoromethoxy)anilino]-1-[4-(difluoromethyl)phenyl]-2H-pyrrol-5-one
SMILESCC(F)(F)c1cccc(C2C=C(Nc3ccc(OC(F)F)cc3)C(=O)N2c2ccc(C(F)F)cc2)c1
InChIInChI=1S/C26H20F6N2O2/c1-26(31,32)17-4-2-3-16(13-17)22-14-21(33-18-7-11-20(12-8-18)36-25(29)30)24(35)34(22)19-9-5-15(6-10-19)23(27)28/h2-14,22-23,25,33H,1H3
InChIKeyADUINJOIKMYMQZ-UHFFFAOYSA-N
MW506.45 g/mol
LogP7.42
Rot. Bonds8

About 2-[3-(1,1-difluoroethyl)phenyl]-4-[4-(difluoromethoxy)anilino]-1-[4-(difluoromethyl)phenyl]-2H-pyrrol-5-one

2-[3-(1,1-difluoroethyl)phenyl]-4-[4-(difluoromethoxy)anilino]-1-[4-(difluoromethyl)phenyl]-2H-pyrrol-5-one (PubChem CID 143883239) has the molecular formula C26H20F6N2O2 and a molecular weight of 506.45 g/mol. Its IUPAC name is 2-[3-(1,1-difluoroethyl)phenyl]-4-[4-(difluoromethoxy)anilino]-1-[4-(difluoromethyl)phenyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-[3-(1,1-difluoroethyl)phenyl]-4-[4-(difluoromethoxy)anilino]-1-[4-(difluoromethyl)phenyl]-2H-pyrrol-5-one
PubChem CID143883239
Molecular FormulaC26H20F6N2O2
Molecular Weight506.45 g/mol
Exact Mass506.14
IUPAC Name2-[3-(1,1-difluoroethyl)phenyl]-4-[4-(difluoromethoxy)anilino]-1-[4-(difluoromethyl)phenyl]-2H-pyrrol-5-one
SMILESCC(F)(F)c1cccc(C2C=C(Nc3ccc(OC(F)F)cc3)C(=O)N2c2ccc(C(F)F)cc2)c1
InChIInChI=1S/C26H20F6N2O2/c1-26(31,32)17-4-2-3-16(13-17)22-14-21(33-18-7-11-20(12-8-18)36-25(29)30)24(35)34(22)19-9-5-15(6-10-19)23(27)28/h2-14,22-23,25,33H,1H3
InChIKeyADUINJOIKMYMQZ-UHFFFAOYSA-N
XLogP7.42
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.45
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(difluoromethoxy)phenyl]-4-(1-phenylethylamino)-2-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 77201391
2-(3-hydroxyphenyl)-4-(4-methylanilino)-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 70965380
2-(3-iodophenyl)-4-[4-(trifluoromethyl)anilino]-1-[4-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 162713246
(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-(3,4-dimethoxyphenyl)-4-(4-methoxyanilino)-1-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 2865100
(2R)-4-(4-ethoxyanilino)-1-(4-ethoxyphenyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 124529529
(2R)-4-(4-fluoroanilino)-1-(4-fluorophenyl)-2-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 1075189
1-(4-chlorophenyl)-4-[[(1R)-1-phenylethyl]amino]-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-2H-pyrrol-5-one
CID 87523134
4-chloro-N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3-methyl-5-oxopyrazole-4-carboxamide
CID 155311340
N-[3-(1,1-difluoroethyl)phenyl]-1-[4-(difluoromethoxy)phenyl]-3,4-dimethyl-5-oxopyrazole-4-carboxamide
CID 155311046

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,1-difluoroethyl)phenyl]-4-[4-(difluoromethoxy)anilino]-1-[4-(difluoromethyl)phenyl]-2H-pyrrol-5-one?
The IUPAC name of 2-[3-(1,1-difluoroethyl)phenyl]-4-[4-(difluoromethoxy)anilino]-1-[4-(difluoromethyl)phenyl]-2H-pyrrol-5-one (CID 143883239) is 2-[3-(1,1-difluoroethyl)phenyl]-4-[4-(difluoromethoxy)anilino]-1-[4-(difluoromethyl)phenyl]-2H-pyrrol-5-one.
What is the SMILES notation for 2-[3-(1,1-difluoroethyl)phenyl]-4-[4-(difluoromethoxy)anilino]-1-[4-(difluoromethyl)phenyl]-2H-pyrrol-5-one?
The canonical SMILES for 2-[3-(1,1-difluoroethyl)phenyl]-4-[4-(difluoromethoxy)anilino]-1-[4-(difluoromethyl)phenyl]-2H-pyrrol-5-one is CC(F)(F)c1cccc(C2C=C(Nc3ccc(OC(F)F)cc3)C(=O)N2c2ccc(C(F)F)cc2)c1.
What is the InChIKey of 2-[3-(1,1-difluoroethyl)phenyl]-4-[4-(difluoromethoxy)anilino]-1-[4-(difluoromethyl)phenyl]-2H-pyrrol-5-one?
The InChIKey is ADUINJOIKMYMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F6N2O2/c1-26(31,32)17-4-2-3-16(13-17)22-14-21(33-18-7-11-20(12-8-18)36-25(29)30)24(35)34(22)19-9-5-15(6-10-19)23(27)28/h2-14,22-23,25,33H,1H3.
What are the key properties of 2-[3-(1,1-difluoroethyl)phenyl]-4-[4-(difluoromethoxy)anilino]-1-[4-(difluoromethyl)phenyl]-2H-pyrrol-5-one?
2-[3-(1,1-difluoroethyl)phenyl]-4-[4-(difluoromethoxy)anilino]-1-[4-(difluoromethyl)phenyl]-2H-pyrrol-5-one has a molecular weight of 506.45 g/mol, XLogP of 7.42, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,1-difluoroethyl)phenyl]-4-[4-(difluoromethoxy)anilino]-1-[4-(difluoromethyl)phenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 143883239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).