(3R,5R)-5-[3-(difluoromethoxy)phenyl]-1-(4-isocyanophenyl)-3-[2-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]propyl]pyrrolidin-2-one

C28H24F5N3O2 — CID 58129473

IUPAC(3R,5R)-5-[3-(difluoromethoxy)phenyl]-1-(4-isocyanophenyl)-3-[2-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]propyl]pyrrolidin-2-one
SMILES[C-]#[N+]c1ccc(N2C(=O)[C@H](CC(C)(C)c3cccc(C(F)(F)F)n3)C[C@@H]2c2cccc(OC(F)F)c2)cc1
InChIInChI=1S/C28H24F5N3O2/c1-27(2,23-8-5-9-24(35-23)28(31,32)33)16-18-15-22(17-6-4-7-21(14-17)38-26(29)30)36(25(18)37)20-12-10-19(34-3)11-13-20/h4-14,18,22,26H,15-16H2,1-2H3/t18-,22+/m0/s1
InChIKeyUGNUETGLNZSXII-PGRDOPGGSA-N
MW529.51 g/mol
LogP7.71
Rot. Bonds7

About (3R,5R)-5-[3-(difluoromethoxy)phenyl]-1-(4-isocyanophenyl)-3-[2-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]propyl]pyrrolidin-2-one

(3R,5R)-5-[3-(difluoromethoxy)phenyl]-1-(4-isocyanophenyl)-3-[2-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]propyl]pyrrolidin-2-one (PubChem CID 58129473) has the molecular formula C28H24F5N3O2 and a molecular weight of 529.51 g/mol. Its IUPAC name is (3R,5R)-5-[3-(difluoromethoxy)phenyl]-1-(4-isocyanophenyl)-3-[2-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]propyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(3R,5R)-5-[3-(difluoromethoxy)phenyl]-1-(4-isocyanophenyl)-3-[2-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]propyl]pyrrolidin-2-one
PubChem CID58129473
Molecular FormulaC28H24F5N3O2
Molecular Weight529.51 g/mol
Exact Mass529.18
IUPAC Name(3R,5R)-5-[3-(difluoromethoxy)phenyl]-1-(4-isocyanophenyl)-3-[2-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]propyl]pyrrolidin-2-one
SMILES[C-]#[N+]c1ccc(N2C(=O)[C@H](CC(C)(C)c3cccc(C(F)(F)F)n3)C[C@@H]2c2cccc(OC(F)F)c2)cc1
InChIInChI=1S/C28H24F5N3O2/c1-27(2,23-8-5-9-24(35-23)28(31,32)33)16-18-15-22(17-6-4-7-21(14-17)38-26(29)30)36(25(18)37)20-12-10-19(34-3)11-13-20/h4-14,18,22,26H,15-16H2,1-2H3/t18-,22+/m0/s1
InChIKeyUGNUETGLNZSXII-PGRDOPGGSA-N
XLogP7.71
TPSA46.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.51
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,5R)-5-[3-(difluoromethoxy)phenyl]-1-(4-isocyanophenyl)-3-[2-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]propyl]pyrrolidin-2-one?
The IUPAC name of (3R,5R)-5-[3-(difluoromethoxy)phenyl]-1-(4-isocyanophenyl)-3-[2-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]propyl]pyrrolidin-2-one (CID 58129473) is (3R,5R)-5-[3-(difluoromethoxy)phenyl]-1-(4-isocyanophenyl)-3-[2-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]propyl]pyrrolidin-2-one.
What is the SMILES notation for (3R,5R)-5-[3-(difluoromethoxy)phenyl]-1-(4-isocyanophenyl)-3-[2-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]propyl]pyrrolidin-2-one?
The canonical SMILES for (3R,5R)-5-[3-(difluoromethoxy)phenyl]-1-(4-isocyanophenyl)-3-[2-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]propyl]pyrrolidin-2-one is [C-]#[N+]c1ccc(N2C(=O)[C@H](CC(C)(C)c3cccc(C(F)(F)F)n3)C[C@@H]2c2cccc(OC(F)F)c2)cc1.
What is the InChIKey of (3R,5R)-5-[3-(difluoromethoxy)phenyl]-1-(4-isocyanophenyl)-3-[2-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]propyl]pyrrolidin-2-one?
The InChIKey is UGNUETGLNZSXII-PGRDOPGGSA-N. The full InChI is InChI=1S/C28H24F5N3O2/c1-27(2,23-8-5-9-24(35-23)28(31,32)33)16-18-15-22(17-6-4-7-21(14-17)38-26(29)30)36(25(18)37)20-12-10-19(34-3)11-13-20/h4-14,18,22,26H,15-16H2,1-2H3/t18-,22+/m0/s1.
What are the key properties of (3R,5R)-5-[3-(difluoromethoxy)phenyl]-1-(4-isocyanophenyl)-3-[2-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]propyl]pyrrolidin-2-one?
(3R,5R)-5-[3-(difluoromethoxy)phenyl]-1-(4-isocyanophenyl)-3-[2-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]propyl]pyrrolidin-2-one has a molecular weight of 529.51 g/mol, XLogP of 7.71, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5R)-5-[3-(difluoromethoxy)phenyl]-1-(4-isocyanophenyl)-3-[2-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]propyl]pyrrolidin-2-one is sourced from PubChem (CID 58129473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).