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

C17H15ClF4N4O3 — CID 154617855

IUPAC(3S,4S)-4-(5-chloro-1-methylpyrazol-4-yl)-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2cnn(C)c2Cl)[C@@H](C(=O)Nc2cccc(F)c2OC(F)(F)F)C1=O
InChIInChI=1S/C17H15ClF4N4O3/c1-25-7-9(8-6-23-26(2)14(8)18)12(16(25)28)15(27)24-11-5-3-4-10(19)13(11)29-17(20,21)22/h3-6,9,12H,7H2,1-2H3,(H,24,27)/t9-,12+/m1/s1
InChIKeyUECFNYZDRZIKNZ-SKDRFNHKSA-N
MW434.78 g/mol
LogP2.92
Rot. Bonds4

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

(3S,4S)-4-(5-chloro-1-methylpyrazol-4-yl)-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide (PubChem CID 154617855) has the molecular formula C17H15ClF4N4O3 and a molecular weight of 434.78 g/mol. Its IUPAC name is (3S,4S)-4-(5-chloro-1-methylpyrazol-4-yl)-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-4-(5-chloro-1-methylpyrazol-4-yl)-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide
PubChem CID154617855
Molecular FormulaC17H15ClF4N4O3
Molecular Weight434.78 g/mol
Exact Mass434.08
IUPAC Name(3S,4S)-4-(5-chloro-1-methylpyrazol-4-yl)-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2cnn(C)c2Cl)[C@@H](C(=O)Nc2cccc(F)c2OC(F)(F)F)C1=O
InChIInChI=1S/C17H15ClF4N4O3/c1-25-7-9(8-6-23-26(2)14(8)18)12(16(25)28)15(27)24-11-5-3-4-10(19)13(11)29-17(20,21)22/h3-6,9,12H,7H2,1-2H3,(H,24,27)/t9-,12+/m1/s1
InChIKeyUECFNYZDRZIKNZ-SKDRFNHKSA-N
XLogP2.92
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.78
LogP ≤ 52.92
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,4S)-4-(5-chloro-1-methylpyrazol-4-yl)-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-4-(5-chloro-1-methylpyrazol-4-yl)-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide (CID 154617855) is (3S,4S)-4-(5-chloro-1-methylpyrazol-4-yl)-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-4-(5-chloro-1-methylpyrazol-4-yl)-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-4-(5-chloro-1-methylpyrazol-4-yl)-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide is CN1C[C@H](c2cnn(C)c2Cl)[C@@H](C(=O)Nc2cccc(F)c2OC(F)(F)F)C1=O.
What is the InChIKey of (3S,4S)-4-(5-chloro-1-methylpyrazol-4-yl)-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide?
The InChIKey is UECFNYZDRZIKNZ-SKDRFNHKSA-N. The full InChI is InChI=1S/C17H15ClF4N4O3/c1-25-7-9(8-6-23-26(2)14(8)18)12(16(25)28)15(27)24-11-5-3-4-10(19)13(11)29-17(20,21)22/h3-6,9,12H,7H2,1-2H3,(H,24,27)/t9-,12+/m1/s1.
What are the key properties of (3S,4S)-4-(5-chloro-1-methylpyrazol-4-yl)-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide?
(3S,4S)-4-(5-chloro-1-methylpyrazol-4-yl)-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide has a molecular weight of 434.78 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(5-chloro-1-methylpyrazol-4-yl)-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 154617855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).