N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methylidene]amino]acetamide

C19H27F3N4OS — CID 110050070

IUPACN,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methylidene]amino]acetamide
SMILESCSCCN/C(=N\CC(=O)N(C)C)N1CCC(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C19H27F3N4OS/c1-25(2)17(27)12-24-18(23-8-10-28-3)26-9-7-15(13-26)14-5-4-6-16(11-14)19(20,21)22/h4-6,11,15H,7-10,12-13H2,1-3H3,(H,23,24)
InChIKeyJVUKKPBMVJQPHW-UHFFFAOYSA-N
MW416.51 g/mol
LogP2.89
Rot. Bonds6

About N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methylidene]amino]acetamide

N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methylidene]amino]acetamide (PubChem CID 110050070) has the molecular formula C19H27F3N4OS and a molecular weight of 416.51 g/mol. Its IUPAC name is N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methylidene]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methylidene]amino]acetamide
PubChem CID110050070
Molecular FormulaC19H27F3N4OS
Molecular Weight416.51 g/mol
Exact Mass416.19
IUPAC NameN,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methylidene]amino]acetamide
SMILESCSCCN/C(=N\CC(=O)N(C)C)N1CCC(c2cccc(C(F)(F)F)c2)C1
InChIInChI=1S/C19H27F3N4OS/c1-25(2)17(27)12-24-18(23-8-10-28-3)26-9-7-15(13-26)14-5-4-6-16(11-14)19(20,21)22/h4-6,11,15H,7-10,12-13H2,1-3H3,(H,23,24)
InChIKeyJVUKKPBMVJQPHW-UHFFFAOYSA-N
XLogP2.89
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methylidene]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methylidene]amino]acetamide (CID 110050070) is N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methylidene]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methylidene]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methylidene]amino]acetamide is CSCCN/C(=N\CC(=O)N(C)C)N1CCC(c2cccc(C(F)(F)F)c2)C1.
What is the InChIKey of N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methylidene]amino]acetamide?
The InChIKey is JVUKKPBMVJQPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3N4OS/c1-25(2)17(27)12-24-18(23-8-10-28-3)26-9-7-15(13-26)14-5-4-6-16(11-14)19(20,21)22/h4-6,11,15H,7-10,12-13H2,1-3H3,(H,23,24).
What are the key properties of N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methylidene]amino]acetamide?
N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methylidene]amino]acetamide has a molecular weight of 416.51 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[(2-methylsulfanylethylamino)-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]methylidene]amino]acetamide is sourced from PubChem (CID 110050070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).