N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(4-fluorophenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide

C18H22F3N5 — CID 119143672

IUPACN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(4-fluorophenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide
SMILESC/N=C(\NCc1nccn1C(F)F)N1CCC(Cc2ccc(F)cc2)C1
InChIInChI=1S/C18H22F3N5/c1-22-18(24-11-16-23-7-9-26(16)17(20)21)25-8-6-14(12-25)10-13-2-4-15(19)5-3-13/h2-5,7,9,14,17H,6,8,10-12H2,1H3,(H,22,24)
InChIKeyNJENTKZMCCPKET-UHFFFAOYSA-N
MW365.40 g/mol
LogP3.06
Rot. Bonds5

About N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(4-fluorophenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide

N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(4-fluorophenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide (PubChem CID 119143672) has the molecular formula C18H22F3N5 and a molecular weight of 365.40 g/mol. Its IUPAC name is N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(4-fluorophenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(4-fluorophenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide
PubChem CID119143672
Molecular FormulaC18H22F3N5
Molecular Weight365.40 g/mol
Exact Mass365.18
IUPAC NameN-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(4-fluorophenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide
SMILESC/N=C(\NCc1nccn1C(F)F)N1CCC(Cc2ccc(F)cc2)C1
InChIInChI=1S/C18H22F3N5/c1-22-18(24-11-16-23-7-9-26(16)17(20)21)25-8-6-14(12-25)10-13-2-4-15(19)5-3-13/h2-5,7,9,14,17H,6,8,10-12H2,1H3,(H,22,24)
InChIKeyNJENTKZMCCPKET-UHFFFAOYSA-N
XLogP3.06
TPSA45.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.40
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N'-methylpiperidine-1-carboximidamide;hydroiodide
CID 111153035
3-[(4-fluorophenyl)methyl]-N'-methyl-N-(1,3-thiazol-2-ylmethyl)pyrrolidine-1-carboximidamide
CID 119143612
3-[(4-fluorophenyl)methyl]-N'-methyl-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-1-carboximidamide
CID 119143644
3-benzyl-N'-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N-ethylpyrrolidine-1-carboximidamide
CID 111724573
3-[(4-fluorophenyl)methyl]-N'-methyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrrolidine-1-carboximidamide
CID 119143616
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N'-methyl-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144648
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-2-ethyl-N'-methylthiomorpholine-4-carboximidamide;hydroiodide
CID 109484647
3-benzyl-N'-methyl-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]pyrrolidine-1-carboximidamide
CID 111724887
3-[(4-fluorophenyl)methyl]-N'-methyl-N-(2-methylsulfonylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 119143609
3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111307587
3-(methoxymethyl)-N'-methyl-N-[(1-methylimidazol-2-yl)methyl]pyrrolidine-1-carboximidamide
CID 119143572
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-N'-methyl-2-(2-methylphenyl)morpholine-4-carboximidamide;hydroiodide
CID 109479477

Frequently Asked Questions

What is the IUPAC name of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(4-fluorophenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide?
The IUPAC name of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(4-fluorophenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide (CID 119143672) is N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(4-fluorophenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide.
What is the SMILES notation for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(4-fluorophenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide?
The canonical SMILES for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(4-fluorophenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide is C/N=C(\NCc1nccn1C(F)F)N1CCC(Cc2ccc(F)cc2)C1.
What is the InChIKey of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(4-fluorophenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide?
The InChIKey is NJENTKZMCCPKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N5/c1-22-18(24-11-16-23-7-9-26(16)17(20)21)25-8-6-14(12-25)10-13-2-4-15(19)5-3-13/h2-5,7,9,14,17H,6,8,10-12H2,1H3,(H,22,24).
What are the key properties of N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(4-fluorophenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide?
N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(4-fluorophenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide has a molecular weight of 365.40 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(difluoromethyl)imidazol-2-yl]methyl]-3-[(4-fluorophenyl)methyl]-N'-methylpyrrolidine-1-carboximidamide is sourced from PubChem (CID 119143672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).