(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidine-1-carboxamide

C15H20F3N3O2S — CID 72866822

IUPAC(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidine-1-carboxamide
SMILESCN(C)[C@@H]1C[C@@H](CO)N(C(=O)Nc2ccc(SC(F)(F)F)cc2)C1
InChIInChI=1S/C15H20F3N3O2S/c1-20(2)11-7-12(9-22)21(8-11)14(23)19-10-3-5-13(6-4-10)24-15(16,17)18/h3-6,11-12,22H,7-9H2,1-2H3,(H,19,23)/t11-,12+/m1/s1
InChIKeyMEDQXZCFIQJAAR-NEPJUHHUSA-N
MW363.41 g/mol
LogP2.83
Rot. Bonds4

About (2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidine-1-carboxamide

(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidine-1-carboxamide (PubChem CID 72866822) has the molecular formula C15H20F3N3O2S and a molecular weight of 363.41 g/mol. Its IUPAC name is (2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidine-1-carboxamide
PubChem CID72866822
Molecular FormulaC15H20F3N3O2S
Molecular Weight363.41 g/mol
Exact Mass363.12
IUPAC Name(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidine-1-carboxamide
SMILESCN(C)[C@@H]1C[C@@H](CO)N(C(=O)Nc2ccc(SC(F)(F)F)cc2)C1
InChIInChI=1S/C15H20F3N3O2S/c1-20(2)11-7-12(9-22)21(8-11)14(23)19-10-3-5-13(6-4-10)24-15(16,17)18/h3-6,11-12,22H,7-9H2,1-2H3,(H,19,23)/t11-,12+/m1/s1
InChIKeyMEDQXZCFIQJAAR-NEPJUHHUSA-N
XLogP2.83
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of (2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidine-1-carboxamide (CID 72866822) is (2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidine-1-carboxamide is CN(C)[C@@H]1C[C@@H](CO)N(C(=O)Nc2ccc(SC(F)(F)F)cc2)C1.
What is the InChIKey of (2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidine-1-carboxamide?
The InChIKey is MEDQXZCFIQJAAR-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H20F3N3O2S/c1-20(2)11-7-12(9-22)21(8-11)14(23)19-10-3-5-13(6-4-10)24-15(16,17)18/h3-6,11-12,22H,7-9H2,1-2H3,(H,19,23)/t11-,12+/m1/s1.
What are the key properties of (2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidine-1-carboxamide?
(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidine-1-carboxamide has a molecular weight of 363.41 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)-N-[4-(trifluoromethylsulfanyl)phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 72866822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).