(3S,4S)-1-methyl-2-oxo-N-(4-oxo-1H-pyridin-3-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

C18H16F3N3O3 — CID 134412321

IUPAC(3S,4S)-1-methyl-2-oxo-N-(4-oxo-1H-pyridin-3-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2ccc(C(F)(F)F)cc2)[C@@H](C(=O)Nc2c[nH]ccc2=O)C1=O
InChIInChI=1S/C18H16F3N3O3/c1-24-9-12(10-2-4-11(5-3-10)18(19,20)21)15(17(24)27)16(26)23-13-8-22-7-6-14(13)25/h2-8,12,15H,9H2,1H3,(H,22,25)(H,23,26)/t12-,15+/m1/s1
InChIKeyDWOILENGPASYHN-DOMZBBRYSA-N
MW379.34 g/mol
LogP2.20
Rot. Bonds3

About (3S,4S)-1-methyl-2-oxo-N-(4-oxo-1H-pyridin-3-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

(3S,4S)-1-methyl-2-oxo-N-(4-oxo-1H-pyridin-3-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 134412321) has the molecular formula C18H16F3N3O3 and a molecular weight of 379.34 g/mol. Its IUPAC name is (3S,4S)-1-methyl-2-oxo-N-(4-oxo-1H-pyridin-3-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-methyl-2-oxo-N-(4-oxo-1H-pyridin-3-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID134412321
Molecular FormulaC18H16F3N3O3
Molecular Weight379.34 g/mol
Exact Mass379.11
IUPAC Name(3S,4S)-1-methyl-2-oxo-N-(4-oxo-1H-pyridin-3-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2ccc(C(F)(F)F)cc2)[C@@H](C(=O)Nc2c[nH]ccc2=O)C1=O
InChIInChI=1S/C18H16F3N3O3/c1-24-9-12(10-2-4-11(5-3-10)18(19,20)21)15(17(24)27)16(26)23-13-8-22-7-6-14(13)25/h2-8,12,15H,9H2,1H3,(H,22,25)(H,23,26)/t12-,15+/m1/s1
InChIKeyDWOILENGPASYHN-DOMZBBRYSA-N
XLogP2.20
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.34
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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)-1-methyl-2-oxo-N-(4-oxo-1H-pyridin-3-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-methyl-2-oxo-N-(4-oxo-1H-pyridin-3-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 134412321) is (3S,4S)-1-methyl-2-oxo-N-(4-oxo-1H-pyridin-3-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-methyl-2-oxo-N-(4-oxo-1H-pyridin-3-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-methyl-2-oxo-N-(4-oxo-1H-pyridin-3-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is CN1C[C@H](c2ccc(C(F)(F)F)cc2)[C@@H](C(=O)Nc2c[nH]ccc2=O)C1=O.
What is the InChIKey of (3S,4S)-1-methyl-2-oxo-N-(4-oxo-1H-pyridin-3-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is DWOILENGPASYHN-DOMZBBRYSA-N. The full InChI is InChI=1S/C18H16F3N3O3/c1-24-9-12(10-2-4-11(5-3-10)18(19,20)21)15(17(24)27)16(26)23-13-8-22-7-6-14(13)25/h2-8,12,15H,9H2,1H3,(H,22,25)(H,23,26)/t12-,15+/m1/s1.
What are the key properties of (3S,4S)-1-methyl-2-oxo-N-(4-oxo-1H-pyridin-3-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
(3S,4S)-1-methyl-2-oxo-N-(4-oxo-1H-pyridin-3-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 379.34 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-methyl-2-oxo-N-(4-oxo-1H-pyridin-3-yl)-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 134412321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).