(3R,4R)-N-[[4-(dimethylamino)phenyl]methyl]-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrrolidine-3-carboxamide

C18H21F3N4OS — CID 155558961

IUPAC(3R,4R)-N-[[4-(dimethylamino)phenyl]methyl]-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrrolidine-3-carboxamide
SMILESCN(C)c1ccc(CNC(=O)[C@H]2CNC[C@@H]2c2cnc(C(F)(F)F)s2)cc1
InChIInChI=1S/C18H21F3N4OS/c1-25(2)12-5-3-11(4-6-12)7-23-16(26)14-9-22-8-13(14)15-10-24-17(27-15)18(19,20)21/h3-6,10,13-14,22H,7-9H2,1-2H3,(H,23,26)/t13-,14-/m0/s1
InChIKeyJRVNJFCHLXOVHR-KBPBESRZSA-N
MW398.45 g/mol
LogP2.85
Rot. Bonds5

About (3R,4R)-N-[[4-(dimethylamino)phenyl]methyl]-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrrolidine-3-carboxamide

(3R,4R)-N-[[4-(dimethylamino)phenyl]methyl]-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrrolidine-3-carboxamide (PubChem CID 155558961) has the molecular formula C18H21F3N4OS and a molecular weight of 398.45 g/mol. Its IUPAC name is (3R,4R)-N-[[4-(dimethylamino)phenyl]methyl]-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4R)-N-[[4-(dimethylamino)phenyl]methyl]-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrrolidine-3-carboxamide
PubChem CID155558961
Molecular FormulaC18H21F3N4OS
Molecular Weight398.45 g/mol
Exact Mass398.14
IUPAC Name(3R,4R)-N-[[4-(dimethylamino)phenyl]methyl]-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrrolidine-3-carboxamide
SMILESCN(C)c1ccc(CNC(=O)[C@H]2CNC[C@@H]2c2cnc(C(F)(F)F)s2)cc1
InChIInChI=1S/C18H21F3N4OS/c1-25(2)12-5-3-11(4-6-12)7-23-16(26)14-9-22-8-13(14)15-10-24-17(27-15)18(19,20)21/h3-6,10,13-14,22H,7-9H2,1-2H3,(H,23,26)/t13-,14-/m0/s1
InChIKeyJRVNJFCHLXOVHR-KBPBESRZSA-N
XLogP2.85
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-N-[[4-(dimethylamino)phenyl]methyl]-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4R)-N-[[4-(dimethylamino)phenyl]methyl]-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrrolidine-3-carboxamide (CID 155558961) is (3R,4R)-N-[[4-(dimethylamino)phenyl]methyl]-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4R)-N-[[4-(dimethylamino)phenyl]methyl]-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4R)-N-[[4-(dimethylamino)phenyl]methyl]-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrrolidine-3-carboxamide is CN(C)c1ccc(CNC(=O)[C@H]2CNC[C@@H]2c2cnc(C(F)(F)F)s2)cc1.
What is the InChIKey of (3R,4R)-N-[[4-(dimethylamino)phenyl]methyl]-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrrolidine-3-carboxamide?
The InChIKey is JRVNJFCHLXOVHR-KBPBESRZSA-N. The full InChI is InChI=1S/C18H21F3N4OS/c1-25(2)12-5-3-11(4-6-12)7-23-16(26)14-9-22-8-13(14)15-10-24-17(27-15)18(19,20)21/h3-6,10,13-14,22H,7-9H2,1-2H3,(H,23,26)/t13-,14-/m0/s1.
What are the key properties of (3R,4R)-N-[[4-(dimethylamino)phenyl]methyl]-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrrolidine-3-carboxamide?
(3R,4R)-N-[[4-(dimethylamino)phenyl]methyl]-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrrolidine-3-carboxamide has a molecular weight of 398.45 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-N-[[4-(dimethylamino)phenyl]methyl]-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 155558961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).