(3S,4S)-N-(2-fluoro-3-pyridinyl)-1-methoxy-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

C18H15F4N3O3 — CID 134412691

IUPAC(3S,4S)-N-(2-fluoro-3-pyridinyl)-1-methoxy-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCON1C[C@H](c2ccc(C(F)(F)F)cc2)[C@@H](C(=O)Nc2cccnc2F)C1=O
InChIInChI=1S/C18H15F4N3O3/c1-28-25-9-12(10-4-6-11(7-5-10)18(20,21)22)14(17(25)27)16(26)24-13-3-2-8-23-15(13)19/h2-8,12,14H,9H2,1H3,(H,24,26)/t12-,14+/m1/s1
InChIKeyDSDVXMALBFSBFX-OCCSQVGLSA-N
MW397.33 g/mol
LogP2.98
Rot. Bonds4

About (3S,4S)-N-(2-fluoro-3-pyridinyl)-1-methoxy-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

(3S,4S)-N-(2-fluoro-3-pyridinyl)-1-methoxy-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 134412691) has the molecular formula C18H15F4N3O3 and a molecular weight of 397.33 g/mol. Its IUPAC name is (3S,4S)-N-(2-fluoro-3-pyridinyl)-1-methoxy-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-(2-fluoro-3-pyridinyl)-1-methoxy-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID134412691
Molecular FormulaC18H15F4N3O3
Molecular Weight397.33 g/mol
Exact Mass397.10
IUPAC Name(3S,4S)-N-(2-fluoro-3-pyridinyl)-1-methoxy-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCON1C[C@H](c2ccc(C(F)(F)F)cc2)[C@@H](C(=O)Nc2cccnc2F)C1=O
InChIInChI=1S/C18H15F4N3O3/c1-28-25-9-12(10-4-6-11(7-5-10)18(20,21)22)14(17(25)27)16(26)24-13-3-2-8-23-15(13)19/h2-8,12,14H,9H2,1H3,(H,24,26)/t12-,14+/m1/s1
InChIKeyDSDVXMALBFSBFX-OCCSQVGLSA-N
XLogP2.98
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.33
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-N-(2-fluoro-3-pyridinyl)-1-methoxy-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-(2-fluoro-3-pyridinyl)-1-methoxy-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 134412691) is (3S,4S)-N-(2-fluoro-3-pyridinyl)-1-methoxy-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-(2-fluoro-3-pyridinyl)-1-methoxy-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-(2-fluoro-3-pyridinyl)-1-methoxy-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is CON1C[C@H](c2ccc(C(F)(F)F)cc2)[C@@H](C(=O)Nc2cccnc2F)C1=O.
What is the InChIKey of (3S,4S)-N-(2-fluoro-3-pyridinyl)-1-methoxy-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is DSDVXMALBFSBFX-OCCSQVGLSA-N. The full InChI is InChI=1S/C18H15F4N3O3/c1-28-25-9-12(10-4-6-11(7-5-10)18(20,21)22)14(17(25)27)16(26)24-13-3-2-8-23-15(13)19/h2-8,12,14H,9H2,1H3,(H,24,26)/t12-,14+/m1/s1.
What are the key properties of (3S,4S)-N-(2-fluoro-3-pyridinyl)-1-methoxy-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
(3S,4S)-N-(2-fluoro-3-pyridinyl)-1-methoxy-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 397.33 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-(2-fluoro-3-pyridinyl)-1-methoxy-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 134412691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).