(3S,4R)-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxamide

C18H15F7N4O3 — CID 154617827

IUPAC(3S,4R)-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2cc(C(F)(F)F)n(C)n2)[C@@H](C(=O)Nc2cccc(F)c2OC(F)(F)F)C1=O
InChIInChI=1S/C18H15F7N4O3/c1-28-7-8(11-6-12(17(20,21)22)29(2)27-11)13(16(28)31)15(30)26-10-5-3-4-9(19)14(10)32-18(23,24)25/h3-6,8,13H,7H2,1-2H3,(H,26,30)/t8-,13+/m1/s1
InChIKeyGJBYAOVCCGVGSI-OQPBUACISA-N
MW468.33 g/mol
LogP3.29
Rot. Bonds4

About (3S,4R)-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxamide

(3S,4R)-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxamide (PubChem CID 154617827) has the molecular formula C18H15F7N4O3 and a molecular weight of 468.33 g/mol. Its IUPAC name is (3S,4R)-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxamide
PubChem CID154617827
Molecular FormulaC18H15F7N4O3
Molecular Weight468.33 g/mol
Exact Mass468.10
IUPAC Name(3S,4R)-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2cc(C(F)(F)F)n(C)n2)[C@@H](C(=O)Nc2cccc(F)c2OC(F)(F)F)C1=O
InChIInChI=1S/C18H15F7N4O3/c1-28-7-8(11-6-12(17(20,21)22)29(2)27-11)13(16(28)31)15(30)26-10-5-3-4-9(19)14(10)32-18(23,24)25/h3-6,8,13H,7H2,1-2H3,(H,26,30)/t8-,13+/m1/s1
InChIKeyGJBYAOVCCGVGSI-OQPBUACISA-N
XLogP3.29
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.33
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxamide (CID 154617827) is (3S,4R)-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxamide is CN1C[C@H](c2cc(C(F)(F)F)n(C)n2)[C@@H](C(=O)Nc2cccc(F)c2OC(F)(F)F)C1=O.
What is the InChIKey of (3S,4R)-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxamide?
The InChIKey is GJBYAOVCCGVGSI-OQPBUACISA-N. The full InChI is InChI=1S/C18H15F7N4O3/c1-28-7-8(11-6-12(17(20,21)22)29(2)27-11)13(16(28)31)15(30)26-10-5-3-4-9(19)14(10)32-18(23,24)25/h3-6,8,13H,7H2,1-2H3,(H,26,30)/t8-,13+/m1/s1.
What are the key properties of (3S,4R)-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxamide?
(3S,4R)-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxamide has a molecular weight of 468.33 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 154617827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).