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

C17H15F5N4O2 — CID 154617850

IUPAC(3S,4R)-N-(2,4-difluorophenyl)-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxopyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2cc(C(F)(F)F)nn2C)[C@@H](C(=O)Nc2ccc(F)cc2F)C1=O
InChIInChI=1S/C17H15F5N4O2/c1-25-7-9(12-6-13(17(20,21)22)24-26(12)2)14(16(25)28)15(27)23-11-4-3-8(18)5-10(11)19/h3-6,9,14H,7H2,1-2H3,(H,23,27)/t9-,14+/m1/s1
InChIKeyCXCQOPAXUDBHAM-OTYXRUKQSA-N
MW402.32 g/mol
LogP2.53
Rot. Bonds3

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

(3S,4R)-N-(2,4-difluorophenyl)-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxopyrrolidine-3-carboxamide (PubChem CID 154617850) has the molecular formula C17H15F5N4O2 and a molecular weight of 402.32 g/mol. Its IUPAC name is (3S,4R)-N-(2,4-difluorophenyl)-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-(2,4-difluorophenyl)-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxopyrrolidine-3-carboxamide
PubChem CID154617850
Molecular FormulaC17H15F5N4O2
Molecular Weight402.32 g/mol
Exact Mass402.11
IUPAC Name(3S,4R)-N-(2,4-difluorophenyl)-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxopyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2cc(C(F)(F)F)nn2C)[C@@H](C(=O)Nc2ccc(F)cc2F)C1=O
InChIInChI=1S/C17H15F5N4O2/c1-25-7-9(12-6-13(17(20,21)22)24-26(12)2)14(16(25)28)15(27)23-11-4-3-8(18)5-10(11)19/h3-6,9,14H,7H2,1-2H3,(H,23,27)/t9-,14+/m1/s1
InChIKeyCXCQOPAXUDBHAM-OTYXRUKQSA-N
XLogP2.53
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.32
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,4-difluorophenyl)-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-(2,4-difluorophenyl)-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxopyrrolidine-3-carboxamide (CID 154617850) is (3S,4R)-N-(2,4-difluorophenyl)-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-(2,4-difluorophenyl)-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-(2,4-difluorophenyl)-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxopyrrolidine-3-carboxamide is CN1C[C@H](c2cc(C(F)(F)F)nn2C)[C@@H](C(=O)Nc2ccc(F)cc2F)C1=O.
What is the InChIKey of (3S,4R)-N-(2,4-difluorophenyl)-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxopyrrolidine-3-carboxamide?
The InChIKey is CXCQOPAXUDBHAM-OTYXRUKQSA-N. The full InChI is InChI=1S/C17H15F5N4O2/c1-25-7-9(12-6-13(17(20,21)22)24-26(12)2)14(16(25)28)15(27)23-11-4-3-8(18)5-10(11)19/h3-6,9,14H,7H2,1-2H3,(H,23,27)/t9-,14+/m1/s1.
What are the key properties of (3S,4R)-N-(2,4-difluorophenyl)-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxopyrrolidine-3-carboxamide?
(3S,4R)-N-(2,4-difluorophenyl)-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxopyrrolidine-3-carboxamide has a molecular weight of 402.32 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-(2,4-difluorophenyl)-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 154617850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).