2-[2-[4-but-3-enyl-3-(trifluoromethyl)phenyl]-4H-imidazol-5-yl]pyrrolidine-1-carboximidamide

C19H22F3N5 — CID 155353300

IUPAC2-[2-[4-but-3-enyl-3-(trifluoromethyl)phenyl]-4H-imidazol-5-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCCC1C1=NC(c2ccc(CCC=C)c(C(F)(F)F)c2)=NC1
InChIInChI=1S/C19H22F3N5/c1-2-3-5-12-7-8-13(10-14(12)19(20,21)22)17-25-11-15(26-17)16-6-4-9-27(16)18(23)24/h2,7-8,10,16H,1,3-6,9,11H2,(H3,23,24)
InChIKeyMDWZBXYUDPQLMN-UHFFFAOYSA-N
MW377.41 g/mol
LogP3.38
Rot. Bonds5

About 2-[2-[4-but-3-enyl-3-(trifluoromethyl)phenyl]-4H-imidazol-5-yl]pyrrolidine-1-carboximidamide

2-[2-[4-but-3-enyl-3-(trifluoromethyl)phenyl]-4H-imidazol-5-yl]pyrrolidine-1-carboximidamide (PubChem CID 155353300) has the molecular formula C19H22F3N5 and a molecular weight of 377.41 g/mol. Its IUPAC name is 2-[2-[4-but-3-enyl-3-(trifluoromethyl)phenyl]-4H-imidazol-5-yl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name2-[2-[4-but-3-enyl-3-(trifluoromethyl)phenyl]-4H-imidazol-5-yl]pyrrolidine-1-carboximidamide
PubChem CID155353300
Molecular FormulaC19H22F3N5
Molecular Weight377.41 g/mol
Exact Mass377.18
IUPAC Name2-[2-[4-but-3-enyl-3-(trifluoromethyl)phenyl]-4H-imidazol-5-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCCC1C1=NC(c2ccc(CCC=C)c(C(F)(F)F)c2)=NC1
InChIInChI=1S/C19H22F3N5/c1-2-3-5-12-7-8-13(10-14(12)19(20,21)22)17-25-11-15(26-17)16-6-4-9-27(16)18(23)24/h2,7-8,10,16H,1,3-6,9,11H2,(H3,23,24)
InChIKeyMDWZBXYUDPQLMN-UHFFFAOYSA-N
XLogP3.38
TPSA77.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[4-methyl-5-[4-propyl-3-(trifluoromethyl)phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboximidamide
CID 131981233
2-[6-[3-(Trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidine-1-carboximidamide
CID 131981270
(2S)-2-[4-[4-[2-(4-ethylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1-oxido-1,3-diazet-1-ium-2-yl]pyrrolidine-1-carboximidamide
CID 131981472
2-[C-butan-2-yl-N-[(Z)-1-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide
CID 131981480
(2S)-2-[3-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-6H-1,2,4-oxadiazin-5-yl]pyrrolidine-1-carboximidamide
CID 132023267
2-[C-butan-2-yl-N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]but-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide;ethane
CID 145056525
2-[C-butan-2-yl-N-[(Z)-1-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide;ethane
CID 145056531
2-[C-butan-2-yl-N-[(Z)-1-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide;ethane
CID 145056855
acetylene;2-[2-[1-[4-[(E)-2-cyclohexylethenyl]-3-(trifluoromethyl)phenyl]ethylideneamino]ethyl]pyrrolidine-1-carboximidamide
CID 145378528
3,3-difluoro-2-N'-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-1,2-dicarboximidamide
CID 153462997
3,3-difluoro-2-N'-[[3-(trifluoromethyl)phenyl]methyl]pyrrolidine-1,2-dicarboximidamide
CID 153463000
(2S)-2-[2-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]-4H-imidazol-5-yl]pyrrolidine-1-carboximidamide
CID 155353167

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-but-3-enyl-3-(trifluoromethyl)phenyl]-4H-imidazol-5-yl]pyrrolidine-1-carboximidamide?
The IUPAC name of 2-[2-[4-but-3-enyl-3-(trifluoromethyl)phenyl]-4H-imidazol-5-yl]pyrrolidine-1-carboximidamide (CID 155353300) is 2-[2-[4-but-3-enyl-3-(trifluoromethyl)phenyl]-4H-imidazol-5-yl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for 2-[2-[4-but-3-enyl-3-(trifluoromethyl)phenyl]-4H-imidazol-5-yl]pyrrolidine-1-carboximidamide?
The canonical SMILES for 2-[2-[4-but-3-enyl-3-(trifluoromethyl)phenyl]-4H-imidazol-5-yl]pyrrolidine-1-carboximidamide is [H]/N=C(\N)N1CCCC1C1=NC(c2ccc(CCC=C)c(C(F)(F)F)c2)=NC1.
What is the InChIKey of 2-[2-[4-but-3-enyl-3-(trifluoromethyl)phenyl]-4H-imidazol-5-yl]pyrrolidine-1-carboximidamide?
The InChIKey is MDWZBXYUDPQLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3N5/c1-2-3-5-12-7-8-13(10-14(12)19(20,21)22)17-25-11-15(26-17)16-6-4-9-27(16)18(23)24/h2,7-8,10,16H,1,3-6,9,11H2,(H3,23,24).
What are the key properties of 2-[2-[4-but-3-enyl-3-(trifluoromethyl)phenyl]-4H-imidazol-5-yl]pyrrolidine-1-carboximidamide?
2-[2-[4-but-3-enyl-3-(trifluoromethyl)phenyl]-4H-imidazol-5-yl]pyrrolidine-1-carboximidamide has a molecular weight of 377.41 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-but-3-enyl-3-(trifluoromethyl)phenyl]-4H-imidazol-5-yl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 155353300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).