1-[4-(difluoromethoxy)phenyl]-2-(3,5-difluorophenyl)-4-[[(1R)-1-phenylethyl]amino]-2H-pyrrol-5-one

C25H20F4N2O2 — CID 66936905

IUPAC1-[4-(difluoromethoxy)phenyl]-2-(3,5-difluorophenyl)-4-[[(1R)-1-phenylethyl]amino]-2H-pyrrol-5-one
SMILESC[C@@H](NC1=CC(c2cc(F)cc(F)c2)N(c2ccc(OC(F)F)cc2)C1=O)c1ccccc1
InChIInChI=1S/C25H20F4N2O2/c1-15(16-5-3-2-4-6-16)30-22-14-23(17-11-18(26)13-19(27)12-17)31(24(22)32)20-7-9-21(10-8-20)33-25(28)29/h2-15,23,25,30H,1H3/t15-,23?/m1/s1
InChIKeyZCPLNUDGNKMIBZ-NKTHEXPSSA-N
MW456.44 g/mol
LogP5.89
Rot. Bonds7

About 1-[4-(difluoromethoxy)phenyl]-2-(3,5-difluorophenyl)-4-[[(1R)-1-phenylethyl]amino]-2H-pyrrol-5-one

1-[4-(difluoromethoxy)phenyl]-2-(3,5-difluorophenyl)-4-[[(1R)-1-phenylethyl]amino]-2H-pyrrol-5-one (PubChem CID 66936905) has the molecular formula C25H20F4N2O2 and a molecular weight of 456.44 g/mol. Its IUPAC name is 1-[4-(difluoromethoxy)phenyl]-2-(3,5-difluorophenyl)-4-[[(1R)-1-phenylethyl]amino]-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[4-(difluoromethoxy)phenyl]-2-(3,5-difluorophenyl)-4-[[(1R)-1-phenylethyl]amino]-2H-pyrrol-5-one
PubChem CID66936905
Molecular FormulaC25H20F4N2O2
Molecular Weight456.44 g/mol
Exact Mass456.15
IUPAC Name1-[4-(difluoromethoxy)phenyl]-2-(3,5-difluorophenyl)-4-[[(1R)-1-phenylethyl]amino]-2H-pyrrol-5-one
SMILESC[C@@H](NC1=CC(c2cc(F)cc(F)c2)N(c2ccc(OC(F)F)cc2)C1=O)c1ccccc1
InChIInChI=1S/C25H20F4N2O2/c1-15(16-5-3-2-4-6-16)30-22-14-23(17-11-18(26)13-19(27)12-17)31(24(22)32)20-7-9-21(10-8-20)33-25(28)29/h2-15,23,25,30H,1H3/t15-,23?/m1/s1
InChIKeyZCPLNUDGNKMIBZ-NKTHEXPSSA-N
XLogP5.89
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.44
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(difluoromethoxy)phenyl]-2-(3,5-difluorophenyl)-4-[[(1R)-1-phenylethyl]amino]-2H-pyrrol-5-one?
The IUPAC name of 1-[4-(difluoromethoxy)phenyl]-2-(3,5-difluorophenyl)-4-[[(1R)-1-phenylethyl]amino]-2H-pyrrol-5-one (CID 66936905) is 1-[4-(difluoromethoxy)phenyl]-2-(3,5-difluorophenyl)-4-[[(1R)-1-phenylethyl]amino]-2H-pyrrol-5-one.
What is the SMILES notation for 1-[4-(difluoromethoxy)phenyl]-2-(3,5-difluorophenyl)-4-[[(1R)-1-phenylethyl]amino]-2H-pyrrol-5-one?
The canonical SMILES for 1-[4-(difluoromethoxy)phenyl]-2-(3,5-difluorophenyl)-4-[[(1R)-1-phenylethyl]amino]-2H-pyrrol-5-one is C[C@@H](NC1=CC(c2cc(F)cc(F)c2)N(c2ccc(OC(F)F)cc2)C1=O)c1ccccc1.
What is the InChIKey of 1-[4-(difluoromethoxy)phenyl]-2-(3,5-difluorophenyl)-4-[[(1R)-1-phenylethyl]amino]-2H-pyrrol-5-one?
The InChIKey is ZCPLNUDGNKMIBZ-NKTHEXPSSA-N. The full InChI is InChI=1S/C25H20F4N2O2/c1-15(16-5-3-2-4-6-16)30-22-14-23(17-11-18(26)13-19(27)12-17)31(24(22)32)20-7-9-21(10-8-20)33-25(28)29/h2-15,23,25,30H,1H3/t15-,23?/m1/s1.
What are the key properties of 1-[4-(difluoromethoxy)phenyl]-2-(3,5-difluorophenyl)-4-[[(1R)-1-phenylethyl]amino]-2H-pyrrol-5-one?
1-[4-(difluoromethoxy)phenyl]-2-(3,5-difluorophenyl)-4-[[(1R)-1-phenylethyl]amino]-2H-pyrrol-5-one has a molecular weight of 456.44 g/mol, XLogP of 5.89, 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]-2-(3,5-difluorophenyl)-4-[[(1R)-1-phenylethyl]amino]-2H-pyrrol-5-one is sourced from PubChem (CID 66936905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).