(3R,4R)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

C17H18F3N5O2 — CID 134412457

IUPAC(3R,4R)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCCc1nc(NC(=O)[C@@H]2C(=O)N(C)C[C@H]2c2ccc(C(F)(F)F)cc2)n[nH]1
InChIInChI=1S/C17H18F3N5O2/c1-3-12-21-16(24-23-12)22-14(26)13-11(8-25(2)15(13)27)9-4-6-10(7-5-9)17(18,19)20/h4-7,11,13H,3,8H2,1-2H3,(H2,21,22,23,24,26)/t11-,13+/m0/s1
InChIKeyUZLZEDDOEAFDAZ-WCQYABFASA-N
MW381.36 g/mol
LogP2.20
Rot. Bonds4

About (3R,4R)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide

(3R,4R)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (PubChem CID 134412457) has the molecular formula C17H18F3N5O2 and a molecular weight of 381.36 g/mol. Its IUPAC name is (3R,4R)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
PubChem CID134412457
Molecular FormulaC17H18F3N5O2
Molecular Weight381.36 g/mol
Exact Mass381.14
IUPAC Name(3R,4R)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide
SMILESCCc1nc(NC(=O)[C@@H]2C(=O)N(C)C[C@H]2c2ccc(C(F)(F)F)cc2)n[nH]1
InChIInChI=1S/C17H18F3N5O2/c1-3-12-21-16(24-23-12)22-14(26)13-11(8-25(2)15(13)27)9-4-6-10(7-5-9)17(18,19)20/h4-7,11,13H,3,8H2,1-2H3,(H2,21,22,23,24,26)/t11-,13+/m0/s1
InChIKeyUZLZEDDOEAFDAZ-WCQYABFASA-N
XLogP2.20
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 52.20
H-Bond Donors ≤ 52
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 (3R,4R)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide (CID 134412457) is (3R,4R)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is CCc1nc(NC(=O)[C@@H]2C(=O)N(C)C[C@H]2c2ccc(C(F)(F)F)cc2)n[nH]1.
What is the InChIKey of (3R,4R)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
The InChIKey is UZLZEDDOEAFDAZ-WCQYABFASA-N. The full InChI is InChI=1S/C17H18F3N5O2/c1-3-12-21-16(24-23-12)22-14(26)13-11(8-25(2)15(13)27)9-4-6-10(7-5-9)17(18,19)20/h4-7,11,13H,3,8H2,1-2H3,(H2,21,22,23,24,26)/t11-,13+/m0/s1.
What are the key properties of (3R,4R)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide?
(3R,4R)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide has a molecular weight of 381.36 g/mol, XLogP of 2.20, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-(5-ethyl-1H-1,2,4-triazol-3-yl)-1-methyl-2-oxo-4-[4-(trifluoromethyl)phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 134412457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).