1-[3-[[N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide

C21H31F4N5O — CID 111890005

IUPAC1-[3-[[N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCCN/C(=N\Cc1ccc(F)cc1C(F)(F)F)NCCCN1CCCC1C(=O)N(C)C
InChIInChI=1S/C21H31F4N5O/c1-4-26-20(28-14-15-8-9-16(22)13-17(15)21(23,24)25)27-10-6-12-30-11-5-7-18(30)19(31)29(2)3/h8-9,13,18H,4-7,10-12,14H2,1-3H3,(H2,26,27,28)
InChIKeyZOIQOZLLGBXGJL-UHFFFAOYSA-N
MW445.51 g/mol
LogP2.84
Rot. Bonds8

About 1-[3-[[N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide

1-[3-[[N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide (PubChem CID 111890005) has the molecular formula C21H31F4N5O and a molecular weight of 445.51 g/mol. Its IUPAC name is 1-[3-[[N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[3-[[N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
PubChem CID111890005
Molecular FormulaC21H31F4N5O
Molecular Weight445.51 g/mol
Exact Mass445.25
IUPAC Name1-[3-[[N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
SMILESCCN/C(=N\Cc1ccc(F)cc1C(F)(F)F)NCCCN1CCCC1C(=O)N(C)C
InChIInChI=1S/C21H31F4N5O/c1-4-26-20(28-14-15-8-9-16(22)13-17(15)21(23,24)25)27-10-6-12-30-11-5-7-18(30)19(31)29(2)3/h8-9,13,18H,4-7,10-12,14H2,1-3H3,(H2,26,27,28)
InChIKeyZOIQOZLLGBXGJL-UHFFFAOYSA-N
XLogP2.84
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 52.84
H-Bond Donors ≤ 52
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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Related Compounds

1-[3-[[N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111890004
1-[3-[[N-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111636700
1-[3-[[N-ethyl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111900947
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147496
1-[3-[[ethylamino-[2-(4-fluorophenyl)ethylamino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111230530
1-[3-[[N-ethyl-N'-(2-methyl-2-methylsulfanylpropyl)carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111611725
1-[3-[[N-ethyl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 110970195
1-[3-[[N-ethyl-N'-(3-phenylpropyl)carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111199966
1-[3-[[N-ethyl-N'-[(5-ethyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111536258
1-[3-[[N-ethyl-N'-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111525511
1-[3-[[N-ethyl-N'-(2-ethylbutyl)carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111891527
1-[3-[[ethylamino-[3-(2-methylpiperidin-1-yl)propylamino]methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 111371597

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of 1-[3-[[N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide (CID 111890005) is 1-[3-[[N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[3-[[N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-[3-[[N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide is CCN/C(=N\Cc1ccc(F)cc1C(F)(F)F)NCCCN1CCCC1C(=O)N(C)C.
What is the InChIKey of 1-[3-[[N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
The InChIKey is ZOIQOZLLGBXGJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F4N5O/c1-4-26-20(28-14-15-8-9-16(22)13-17(15)21(23,24)25)27-10-6-12-30-11-5-7-18(30)19(31)29(2)3/h8-9,13,18H,4-7,10-12,14H2,1-3H3,(H2,26,27,28).
What are the key properties of 1-[3-[[N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide?
1-[3-[[N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide has a molecular weight of 445.51 g/mol, XLogP of 2.84, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 111890005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).