(3S,4R)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-sulfanylidenepyrrolidine-3-carboxamide

C18H15F7N4OS — CID 155024475

IUPAC(3S,4R)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-sulfanylidenepyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2cc(C(F)(F)F)nn2C)[C@@H](C(=O)Nc2cccc(F)c2C(F)(F)F)C1=S
InChIInChI=1S/C18H15F7N4OS/c1-28-7-8(11-6-12(17(20,21)22)27-29(11)2)13(16(28)31)15(30)26-10-5-3-4-9(19)14(10)18(23,24)25/h3-6,8,13H,7H2,1-2H3,(H,26,30)/t8-,13+/m1/s1
InChIKeyHMXZVNVOJUKEEJ-OQPBUACISA-N
MW468.40 g/mol
LogP4.21
Rot. Bonds3

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

(3S,4R)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-sulfanylidenepyrrolidine-3-carboxamide (PubChem CID 155024475) has the molecular formula C18H15F7N4OS and a molecular weight of 468.40 g/mol. Its IUPAC name is (3S,4R)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-sulfanylidenepyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-sulfanylidenepyrrolidine-3-carboxamide
PubChem CID155024475
Molecular FormulaC18H15F7N4OS
Molecular Weight468.40 g/mol
Exact Mass468.09
IUPAC Name(3S,4R)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-sulfanylidenepyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2cc(C(F)(F)F)nn2C)[C@@H](C(=O)Nc2cccc(F)c2C(F)(F)F)C1=S
InChIInChI=1S/C18H15F7N4OS/c1-28-7-8(11-6-12(17(20,21)22)27-29(11)2)13(16(28)31)15(30)26-10-5-3-4-9(19)14(10)18(23,24)25/h3-6,8,13H,7H2,1-2H3,(H,26,30)/t8-,13+/m1/s1
InChIKeyHMXZVNVOJUKEEJ-OQPBUACISA-N
XLogP4.21
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.40
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (3S,4R)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-sulfanylidenepyrrolidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-sulfanylidenepyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-sulfanylidenepyrrolidine-3-carboxamide (CID 155024475) is (3S,4R)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-sulfanylidenepyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-sulfanylidenepyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-sulfanylidenepyrrolidine-3-carboxamide is CN1C[C@H](c2cc(C(F)(F)F)nn2C)[C@@H](C(=O)Nc2cccc(F)c2C(F)(F)F)C1=S.
What is the InChIKey of (3S,4R)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-sulfanylidenepyrrolidine-3-carboxamide?
The InChIKey is HMXZVNVOJUKEEJ-OQPBUACISA-N. The full InChI is InChI=1S/C18H15F7N4OS/c1-28-7-8(11-6-12(17(20,21)22)27-29(11)2)13(16(28)31)15(30)26-10-5-3-4-9(19)14(10)18(23,24)25/h3-6,8,13H,7H2,1-2H3,(H,26,30)/t8-,13+/m1/s1.
What are the key properties of (3S,4R)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-sulfanylidenepyrrolidine-3-carboxamide?
(3S,4R)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-sulfanylidenepyrrolidine-3-carboxamide has a molecular weight of 468.40 g/mol, XLogP of 4.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-4-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-sulfanylidenepyrrolidine-3-carboxamide is sourced from PubChem (CID 155024475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).