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

C17H16F4N4O2 — CID 154617851

IUPAC(3S,4R)-N-(2-fluorophenyl)-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)Nc2ccccc2F)C1=O
InChIInChI=1S/C17H16F4N4O2/c1-24-8-9(12-7-13(17(19,20)21)25(2)23-12)14(16(24)27)15(26)22-11-6-4-3-5-10(11)18/h3-7,9,14H,8H2,1-2H3,(H,22,26)/t9-,14+/m1/s1
InChIKeySBKCMXBSECUQNM-OTYXRUKQSA-N
MW384.33 g/mol
LogP2.39
Rot. Bonds3

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

(3S,4R)-N-(2-fluorophenyl)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxamide (PubChem CID 154617851) has the molecular formula C17H16F4N4O2 and a molecular weight of 384.33 g/mol. Its IUPAC name is (3S,4R)-N-(2-fluorophenyl)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-(2-fluorophenyl)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxamide
PubChem CID154617851
Molecular FormulaC17H16F4N4O2
Molecular Weight384.33 g/mol
Exact Mass384.12
IUPAC Name(3S,4R)-N-(2-fluorophenyl)-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)Nc2ccccc2F)C1=O
InChIInChI=1S/C17H16F4N4O2/c1-24-8-9(12-7-13(17(19,20)21)25(2)23-12)14(16(24)27)15(26)22-11-6-4-3-5-10(11)18/h3-7,9,14H,8H2,1-2H3,(H,22,26)/t9-,14+/m1/s1
InChIKeySBKCMXBSECUQNM-OTYXRUKQSA-N
XLogP2.39
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.33
LogP ≤ 52.39
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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Related Compounds

(3S,4R)-N-(2,6-difluoro-3-pyridinyl)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxamide
CID 155024428
[2-fluoro-5-[4-[(2-fluorophenyl)carbamoyl]-1-methyl-5-oxopyrrolidin-3-yl]phenyl]thallium
CID 163597452
(3S,4S)-N-(2-fluorophenyl)-4-[2-methoxy-4-(trifluoromethyl)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134411773
(3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 154617884
4-(3-chloro-1-methylpyrazol-5-yl)-N-[3-fluoro-2-(trifluoromethoxy)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 175557828
(3R,4R)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134412458
(3S,4S)-N-(2-fluorophenyl)-1-methyl-2-oxo-4-(4-propan-2-yloxyphenyl)pyrrolidine-3-carboxamide
CID 134411876
(3S,4S)-4-(3-fluorophenyl)-1-methyl-2-oxo-N-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134416094
(3S,4S)-N-(2,3-difluorophenyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 134412113
(3S,4S)-N-(2-bromo-3-fluorophenyl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
CID 134411859
4-(3-chloro-1-methylpyrazol-5-yl)-N-(2,4-difluorophenyl)-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 175557849
(3S,4S)-1-methyl-N-(2-methylsulfanylphenyl)-2-oxo-4-(3,4,5-trifluorophenyl)pyrrolidine-3-carboxamide
CID 134411782

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-(2-fluorophenyl)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-(2-fluorophenyl)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxamide (CID 154617851) is (3S,4R)-N-(2-fluorophenyl)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-(2-fluorophenyl)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-(2-fluorophenyl)-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)Nc2ccccc2F)C1=O.
What is the InChIKey of (3S,4R)-N-(2-fluorophenyl)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxamide?
The InChIKey is SBKCMXBSECUQNM-OTYXRUKQSA-N. The full InChI is InChI=1S/C17H16F4N4O2/c1-24-8-9(12-7-13(17(19,20)21)25(2)23-12)14(16(24)27)15(26)22-11-6-4-3-5-10(11)18/h3-7,9,14H,8H2,1-2H3,(H,22,26)/t9-,14+/m1/s1.
What are the key properties of (3S,4R)-N-(2-fluorophenyl)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxamide?
(3S,4R)-N-(2-fluorophenyl)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxamide has a molecular weight of 384.33 g/mol, XLogP of 2.39, 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-fluorophenyl)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 154617851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).