N,N-dimethyl-1-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide

C19H36F3IN6O — CID 109378969

IUPACN,N-dimethyl-1-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide
SMILESC/N=C(\NCCCN1CCCC1C(=O)N(C)C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C19H35F3N6O.HI/c1-15(19(20,21)22)26-11-13-28(14-12-26)18(23-2)24-8-6-10-27-9-5-7-16(27)17(29)25(3)4;/h15-16H,5-14H2,1-4H3,(H,23,24);1H
InChIKeyVHDDHZLZOBKNBI-UHFFFAOYSA-N
MW548.44 g/mol
LogP1.69
Rot. Bonds6

About N,N-dimethyl-1-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide

N,N-dimethyl-1-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide (PubChem CID 109378969) has the molecular formula C19H36F3IN6O and a molecular weight of 548.44 g/mol. Its IUPAC name is N,N-dimethyl-1-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN,N-dimethyl-1-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide
PubChem CID109378969
Molecular FormulaC19H36F3IN6O
Molecular Weight548.44 g/mol
Exact Mass548.19
IUPAC NameN,N-dimethyl-1-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide
SMILESC/N=C(\NCCCN1CCCC1C(=O)N(C)C)N1CCN(C(C)C(F)(F)F)CC1.I
InChIInChI=1S/C19H35F3N6O.HI/c1-15(19(20,21)22)26-11-13-28(14-12-26)18(23-2)24-8-6-10-27-9-5-7-16(27)17(29)25(3)4;/h15-16H,5-14H2,1-4H3,(H,23,24);1H
InChIKeyVHDDHZLZOBKNBI-UHFFFAOYSA-N
XLogP1.69
TPSA54.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.44
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide?
The IUPAC name of N,N-dimethyl-1-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide (CID 109378969) is N,N-dimethyl-1-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide.
What is the SMILES notation for N,N-dimethyl-1-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide?
The canonical SMILES for N,N-dimethyl-1-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide is C/N=C(\NCCCN1CCCC1C(=O)N(C)C)N1CCN(C(C)C(F)(F)F)CC1.I.
What is the InChIKey of N,N-dimethyl-1-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide?
The InChIKey is VHDDHZLZOBKNBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H35F3N6O.HI/c1-15(19(20,21)22)26-11-13-28(14-12-26)18(23-2)24-8-6-10-27-9-5-7-16(27)17(29)25(3)4;/h15-16H,5-14H2,1-4H3,(H,23,24);1H.
What are the key properties of N,N-dimethyl-1-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide?
N,N-dimethyl-1-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide has a molecular weight of 548.44 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[3-[[N-methyl-C-[4-(1,1,1-trifluoropropan-2-yl)piperazin-1-yl]carbonimidoyl]amino]propyl]pyrrolidine-2-carboxamide;hydroiodide is sourced from PubChem (CID 109378969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).