(3R,4S)-N-(2,3-difluorophenyl)-2-oxo-4-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide

C17H12F5N3O2 — CID 134412253

IUPAC(3R,4S)-N-(2,3-difluorophenyl)-2-oxo-4-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide
SMILESO=C1NC[C@H](c2cncc(C(F)(F)F)c2)[C@H]1C(=O)Nc1cccc(F)c1F
InChIInChI=1S/C17H12F5N3O2/c18-11-2-1-3-12(14(11)19)25-16(27)13-10(7-24-15(13)26)8-4-9(6-23-5-8)17(20,21)22/h1-6,10,13H,7H2,(H,24,26)(H,25,27)/t10-,13-/m1/s1
InChIKeyMXZQVNKGMXRCES-ZWNOBZJWSA-N
MW385.29 g/mol
LogP2.85
Rot. Bonds3

About (3R,4S)-N-(2,3-difluorophenyl)-2-oxo-4-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide

(3R,4S)-N-(2,3-difluorophenyl)-2-oxo-4-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide (PubChem CID 134412253) has the molecular formula C17H12F5N3O2 and a molecular weight of 385.29 g/mol. Its IUPAC name is (3R,4S)-N-(2,3-difluorophenyl)-2-oxo-4-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-N-(2,3-difluorophenyl)-2-oxo-4-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide
PubChem CID134412253
Molecular FormulaC17H12F5N3O2
Molecular Weight385.29 g/mol
Exact Mass385.08
IUPAC Name(3R,4S)-N-(2,3-difluorophenyl)-2-oxo-4-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide
SMILESO=C1NC[C@H](c2cncc(C(F)(F)F)c2)[C@H]1C(=O)Nc1cccc(F)c1F
InChIInChI=1S/C17H12F5N3O2/c18-11-2-1-3-12(14(11)19)25-16(27)13-10(7-24-15(13)26)8-4-9(6-23-5-8)17(20,21)22/h1-6,10,13H,7H2,(H,24,26)(H,25,27)/t10-,13-/m1/s1
InChIKeyMXZQVNKGMXRCES-ZWNOBZJWSA-N
XLogP2.85
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.29
LogP ≤ 52.85
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 (3R,4S)-N-(2,3-difluorophenyl)-2-oxo-4-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-N-(2,3-difluorophenyl)-2-oxo-4-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide (CID 134412253) is (3R,4S)-N-(2,3-difluorophenyl)-2-oxo-4-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-N-(2,3-difluorophenyl)-2-oxo-4-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-N-(2,3-difluorophenyl)-2-oxo-4-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide is O=C1NC[C@H](c2cncc(C(F)(F)F)c2)[C@H]1C(=O)Nc1cccc(F)c1F.
What is the InChIKey of (3R,4S)-N-(2,3-difluorophenyl)-2-oxo-4-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide?
The InChIKey is MXZQVNKGMXRCES-ZWNOBZJWSA-N. The full InChI is InChI=1S/C17H12F5N3O2/c18-11-2-1-3-12(14(11)19)25-16(27)13-10(7-24-15(13)26)8-4-9(6-23-5-8)17(20,21)22/h1-6,10,13H,7H2,(H,24,26)(H,25,27)/t10-,13-/m1/s1.
What are the key properties of (3R,4S)-N-(2,3-difluorophenyl)-2-oxo-4-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide?
(3R,4S)-N-(2,3-difluorophenyl)-2-oxo-4-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide has a molecular weight of 385.29 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-N-(2,3-difluorophenyl)-2-oxo-4-[5-(trifluoromethyl)-3-pyridinyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 134412253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).