2-[3-(difluoromethoxy)phenyl]-4-[2-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]propyl]-1-phenyl-2H-pyrrol-5-one

C27H23F5N2O2 — CID 58129512

IUPAC2-[3-(difluoromethoxy)phenyl]-4-[2-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]propyl]-1-phenyl-2H-pyrrol-5-one
SMILESCC(C)(CC1=CC(c2cccc(OC(F)F)c2)N(c2ccccc2)C1=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C27H23F5N2O2/c1-26(2,22-12-7-13-23(33-22)27(30,31)32)16-18-15-21(17-8-6-11-20(14-17)36-25(28)29)34(24(18)35)19-9-4-3-5-10-19/h3-15,21,25H,16H2,1-2H3
InChIKeyUJOCPQCXKSVGQX-UHFFFAOYSA-N
MW502.48 g/mol
LogP7.08
Rot. Bonds7

About 2-[3-(difluoromethoxy)phenyl]-4-[2-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]propyl]-1-phenyl-2H-pyrrol-5-one

2-[3-(difluoromethoxy)phenyl]-4-[2-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]propyl]-1-phenyl-2H-pyrrol-5-one (PubChem CID 58129512) has the molecular formula C27H23F5N2O2 and a molecular weight of 502.48 g/mol. Its IUPAC name is 2-[3-(difluoromethoxy)phenyl]-4-[2-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]propyl]-1-phenyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name2-[3-(difluoromethoxy)phenyl]-4-[2-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]propyl]-1-phenyl-2H-pyrrol-5-one
PubChem CID58129512
Molecular FormulaC27H23F5N2O2
Molecular Weight502.48 g/mol
Exact Mass502.17
IUPAC Name2-[3-(difluoromethoxy)phenyl]-4-[2-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]propyl]-1-phenyl-2H-pyrrol-5-one
SMILESCC(C)(CC1=CC(c2cccc(OC(F)F)c2)N(c2ccccc2)C1=O)c1cccc(C(F)(F)F)n1
InChIInChI=1S/C27H23F5N2O2/c1-26(2,22-12-7-13-23(33-22)27(30,31)32)16-18-15-21(17-8-6-11-20(14-17)36-25(28)29)34(24(18)35)19-9-4-3-5-10-19/h3-15,21,25H,16H2,1-2H3
InChIKeyUJOCPQCXKSVGQX-UHFFFAOYSA-N
XLogP7.08
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.48
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethoxy)phenyl]-4-[2-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]propyl]-1-phenyl-2H-pyrrol-5-one?
The IUPAC name of 2-[3-(difluoromethoxy)phenyl]-4-[2-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]propyl]-1-phenyl-2H-pyrrol-5-one (CID 58129512) is 2-[3-(difluoromethoxy)phenyl]-4-[2-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]propyl]-1-phenyl-2H-pyrrol-5-one.
What is the SMILES notation for 2-[3-(difluoromethoxy)phenyl]-4-[2-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]propyl]-1-phenyl-2H-pyrrol-5-one?
The canonical SMILES for 2-[3-(difluoromethoxy)phenyl]-4-[2-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]propyl]-1-phenyl-2H-pyrrol-5-one is CC(C)(CC1=CC(c2cccc(OC(F)F)c2)N(c2ccccc2)C1=O)c1cccc(C(F)(F)F)n1.
What is the InChIKey of 2-[3-(difluoromethoxy)phenyl]-4-[2-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]propyl]-1-phenyl-2H-pyrrol-5-one?
The InChIKey is UJOCPQCXKSVGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F5N2O2/c1-26(2,22-12-7-13-23(33-22)27(30,31)32)16-18-15-21(17-8-6-11-20(14-17)36-25(28)29)34(24(18)35)19-9-4-3-5-10-19/h3-15,21,25H,16H2,1-2H3.
What are the key properties of 2-[3-(difluoromethoxy)phenyl]-4-[2-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]propyl]-1-phenyl-2H-pyrrol-5-one?
2-[3-(difluoromethoxy)phenyl]-4-[2-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]propyl]-1-phenyl-2H-pyrrol-5-one has a molecular weight of 502.48 g/mol, XLogP of 7.08, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethoxy)phenyl]-4-[2-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]propyl]-1-phenyl-2H-pyrrol-5-one is sourced from PubChem (CID 58129512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).