3-[[4-(difluoromethylsulfanyl)phenyl]methylamino]-N-ethylpyrrolidine-1-carboxamide

C15H21F2N3OS — CID 75519218

IUPAC3-[[4-(difluoromethylsulfanyl)phenyl]methylamino]-N-ethylpyrrolidine-1-carboxamide
SMILESCCNC(=O)N1CCC(NCc2ccc(SC(F)F)cc2)C1
InChIInChI=1S/C15H21F2N3OS/c1-2-18-15(21)20-8-7-12(10-20)19-9-11-3-5-13(6-4-11)22-14(16)17/h3-6,12,14,19H,2,7-10H2,1H3,(H,18,21)
InChIKeyDFQVXASPOKGRGO-UHFFFAOYSA-N
MW329.42 g/mol
LogP2.89
Rot. Bonds6

About 3-[[4-(difluoromethylsulfanyl)phenyl]methylamino]-N-ethylpyrrolidine-1-carboxamide

3-[[4-(difluoromethylsulfanyl)phenyl]methylamino]-N-ethylpyrrolidine-1-carboxamide (PubChem CID 75519218) has the molecular formula C15H21F2N3OS and a molecular weight of 329.42 g/mol. Its IUPAC name is 3-[[4-(difluoromethylsulfanyl)phenyl]methylamino]-N-ethylpyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-[[4-(difluoromethylsulfanyl)phenyl]methylamino]-N-ethylpyrrolidine-1-carboxamide
PubChem CID75519218
Molecular FormulaC15H21F2N3OS
Molecular Weight329.42 g/mol
Exact Mass329.14
IUPAC Name3-[[4-(difluoromethylsulfanyl)phenyl]methylamino]-N-ethylpyrrolidine-1-carboxamide
SMILESCCNC(=O)N1CCC(NCc2ccc(SC(F)F)cc2)C1
InChIInChI=1S/C15H21F2N3OS/c1-2-18-15(21)20-8-7-12(10-20)19-9-11-3-5-13(6-4-11)22-14(16)17/h3-6,12,14,19H,2,7-10H2,1H3,(H,18,21)
InChIKeyDFQVXASPOKGRGO-UHFFFAOYSA-N
XLogP2.89
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.42
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(difluoromethylsulfanyl)phenyl]methylamino]-N-ethylpyrrolidine-1-carboxamide?
The IUPAC name of 3-[[4-(difluoromethylsulfanyl)phenyl]methylamino]-N-ethylpyrrolidine-1-carboxamide (CID 75519218) is 3-[[4-(difluoromethylsulfanyl)phenyl]methylamino]-N-ethylpyrrolidine-1-carboxamide.
What is the SMILES notation for 3-[[4-(difluoromethylsulfanyl)phenyl]methylamino]-N-ethylpyrrolidine-1-carboxamide?
The canonical SMILES for 3-[[4-(difluoromethylsulfanyl)phenyl]methylamino]-N-ethylpyrrolidine-1-carboxamide is CCNC(=O)N1CCC(NCc2ccc(SC(F)F)cc2)C1.
What is the InChIKey of 3-[[4-(difluoromethylsulfanyl)phenyl]methylamino]-N-ethylpyrrolidine-1-carboxamide?
The InChIKey is DFQVXASPOKGRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2N3OS/c1-2-18-15(21)20-8-7-12(10-20)19-9-11-3-5-13(6-4-11)22-14(16)17/h3-6,12,14,19H,2,7-10H2,1H3,(H,18,21).
What are the key properties of 3-[[4-(difluoromethylsulfanyl)phenyl]methylamino]-N-ethylpyrrolidine-1-carboxamide?
3-[[4-(difluoromethylsulfanyl)phenyl]methylamino]-N-ethylpyrrolidine-1-carboxamide has a molecular weight of 329.42 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(difluoromethylsulfanyl)phenyl]methylamino]-N-ethylpyrrolidine-1-carboxamide is sourced from PubChem (CID 75519218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).