1-[4-(difluoromethoxy)phenyl]-4-(1-phenylethylamino)-2H-pyrrol-5-one;1,3-difluoro-5-methylbenzene

C26H24F4N2O2 — CID 143883219

IUPAC1-[4-(difluoromethoxy)phenyl]-4-(1-phenylethylamino)-2H-pyrrol-5-one;1,3-difluoro-5-methylbenzene
SMILESCC(NC1=CCN(c2ccc(OC(F)F)cc2)C1=O)c1ccccc1.Cc1cc(F)cc(F)c1
InChIInChI=1S/C19H18F2N2O2.C7H6F2/c1-13(14-5-3-2-4-6-14)22-17-11-12-23(18(17)24)15-7-9-16(10-8-15)25-19(20)21;1-5-2-6(8)4-7(9)3-5/h2-11,13,19,22H,12H2,1H3;2-4H,1H3
InChIKeyKHFPKYBOVDLQKC-UHFFFAOYSA-N
MW472.48 g/mol
LogP6.14
Rot. Bonds6

About 1-[4-(difluoromethoxy)phenyl]-4-(1-phenylethylamino)-2H-pyrrol-5-one;1,3-difluoro-5-methylbenzene

1-[4-(difluoromethoxy)phenyl]-4-(1-phenylethylamino)-2H-pyrrol-5-one;1,3-difluoro-5-methylbenzene (PubChem CID 143883219) has the molecular formula C26H24F4N2O2 and a molecular weight of 472.48 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-4-(1-phenylethylamino)-2H-pyrrol-5-one;1,3-difluoro-5-methylbenzene.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-4-(1-phenylethylamino)-2H-pyrrol-5-one;1,3-difluoro-5-methylbenzene
PubChem CID143883219
Molecular FormulaC26H24F4N2O2
Molecular Weight472.48 g/mol
Exact Mass472.18
IUPAC Name1-[4-(difluoromethoxy)phenyl]-4-(1-phenylethylamino)-2H-pyrrol-5-one;1,3-difluoro-5-methylbenzene
SMILESCC(NC1=CCN(c2ccc(OC(F)F)cc2)C1=O)c1ccccc1.Cc1cc(F)cc(F)c1
InChIInChI=1S/C19H18F2N2O2.C7H6F2/c1-13(14-5-3-2-4-6-14)22-17-11-12-23(18(17)24)15-7-9-16(10-8-15)25-19(20)21;1-5-2-6(8)4-7(9)3-5/h2-11,13,19,22H,12H2,1H3;2-4H,1H3
InChIKeyKHFPKYBOVDLQKC-UHFFFAOYSA-N
XLogP6.14
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 ≤ 56.14
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
1-[4-(difluoromethoxy)phenyl]-4-(1-phenylethylamino)-2-[3-(trifluoromethyl)phenyl]-2H-pyrrol-5-one
CID 77201391
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-fluoroaniline
CID 43099103
4-[4-(difluoromethoxy)phenyl]-N-(1-phenylethyl)-1,3-thiazol-2-amine
CID 4969311
3,5-difluoro-N-(1-phenylethyl)aniline
CID 43195985
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-2,5-difluoroaniline
CID 43104475
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3-fluoro-4-methylaniline
CID 43100863
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-5-methyl-2-phenyltriazole-4-carboxamide
CID 42948366
N-[1-[4-(difluoromethoxy)phenyl]ethyl]-3,4-dimethylaniline
CID 43110389
1-(4-chlorophenyl)-4-[[(1R)-1-phenylethyl]amino]-2-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]-2H-pyrrol-5-one
CID 87523134

Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-4-(1-phenylethylamino)-2H-pyrrol-5-one;1,3-difluoro-5-methylbenzene?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-4-(1-phenylethylamino)-2H-pyrrol-5-one;1,3-difluoro-5-methylbenzene (CID 143883219) is 1-[4-(difluoromethoxy)phenyl]-4-(1-phenylethylamino)-2H-pyrrol-5-one;1,3-difluoro-5-methylbenzene.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-4-(1-phenylethylamino)-2H-pyrrol-5-one;1,3-difluoro-5-methylbenzene?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-4-(1-phenylethylamino)-2H-pyrrol-5-one;1,3-difluoro-5-methylbenzene is CC(NC1=CCN(c2ccc(OC(F)F)cc2)C1=O)c1ccccc1.Cc1cc(F)cc(F)c1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-4-(1-phenylethylamino)-2H-pyrrol-5-one;1,3-difluoro-5-methylbenzene?
The InChIKey is KHFPKYBOVDLQKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F2N2O2.C7H6F2/c1-13(14-5-3-2-4-6-14)22-17-11-12-23(18(17)24)15-7-9-16(10-8-15)25-19(20)21;1-5-2-6(8)4-7(9)3-5/h2-11,13,19,22H,12H2,1H3;2-4H,1H3.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-4-(1-phenylethylamino)-2H-pyrrol-5-one;1,3-difluoro-5-methylbenzene?
1-[4-(difluoromethoxy)phenyl]-4-(1-phenylethylamino)-2H-pyrrol-5-one;1,3-difluoro-5-methylbenzene has a molecular weight of 472.48 g/mol, XLogP of 6.14, 6 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)-2H-pyrrol-5-one;1,3-difluoro-5-methylbenzene is sourced from PubChem (CID 143883219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).