acetylene;2-[2-[1-[4-[(E)-2-cyclohexylethenyl]-3-(trifluoromethyl)phenyl]ethylideneamino]ethyl]pyrrolidine-1-carboximidamide

C26H35F3N4 — CID 145378528

IUPACacetylene;2-[2-[1-[4-[(E)-2-cyclohexylethenyl]-3-(trifluoromethyl)phenyl]ethylideneamino]ethyl]pyrrolidine-1-carboximidamide
SMILESC#C.[H]/N=C(\N)N1CCCC1CC/N=C(\C)c1ccc(/C=C/C2CCCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C24H33F3N4.C2H2/c1-17(30-14-13-21-8-5-15-31(21)23(28)29)20-12-11-19(22(16-20)24(25,26)27)10-9-18-6-3-2-4-7-18;1-2/h9-12,16,18,21H,2-8,13-15H2,1H3,(H3,28,29);1-2H/b10-9+,30-17+;
InChIKeyPGEAURNSINOFBF-BBIHWZAGSA-N
MW460.59 g/mol
LogP6.11
Rot. Bonds6

About acetylene;2-[2-[1-[4-[(E)-2-cyclohexylethenyl]-3-(trifluoromethyl)phenyl]ethylideneamino]ethyl]pyrrolidine-1-carboximidamide

acetylene;2-[2-[1-[4-[(E)-2-cyclohexylethenyl]-3-(trifluoromethyl)phenyl]ethylideneamino]ethyl]pyrrolidine-1-carboximidamide (PubChem CID 145378528) has the molecular formula C26H35F3N4 and a molecular weight of 460.59 g/mol. Its IUPAC name is acetylene;2-[2-[1-[4-[(E)-2-cyclohexylethenyl]-3-(trifluoromethyl)phenyl]ethylideneamino]ethyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Nameacetylene;2-[2-[1-[4-[(E)-2-cyclohexylethenyl]-3-(trifluoromethyl)phenyl]ethylideneamino]ethyl]pyrrolidine-1-carboximidamide
PubChem CID145378528
Molecular FormulaC26H35F3N4
Molecular Weight460.59 g/mol
Exact Mass460.28
IUPAC Nameacetylene;2-[2-[1-[4-[(E)-2-cyclohexylethenyl]-3-(trifluoromethyl)phenyl]ethylideneamino]ethyl]pyrrolidine-1-carboximidamide
SMILESC#C.[H]/N=C(\N)N1CCCC1CC/N=C(\C)c1ccc(/C=C/C2CCCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C24H33F3N4.C2H2/c1-17(30-14-13-21-8-5-15-31(21)23(28)29)20-12-11-19(22(16-20)24(25,26)27)10-9-18-6-3-2-4-7-18;1-2/h9-12,16,18,21H,2-8,13-15H2,1H3,(H3,28,29);1-2H/b10-9+,30-17+;
InChIKeyPGEAURNSINOFBF-BBIHWZAGSA-N
XLogP6.11
TPSA65.47 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.59
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-[C-butan-2-yl-N-[(Z)-1-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide
CID 131981480
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
(2S)-2-[2-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]-4H-imidazol-5-yl]pyrrolidine-1-carboximidamide
CID 155353167
(2S)-2-[[(Z)-C-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-N-methoxycarbonimidoyl]iminomethyl]pyrrolidine-1-carboximidamide
CID 155353239
2-[2-[4-[(E)-hept-3-enyl]-3-(trifluoromethyl)phenyl]-2,5-dihydro-1H-imidazol-4-yl]pyrrolidine-1-carboximidamide
CID 155353250
2-[2-[4-but-3-enyl-3-(trifluoromethyl)phenyl]-4H-imidazol-5-yl]pyrrolidine-1-carboximidamide
CID 155353300
2-[2-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]-4H-imidazol-5-yl]pyrrolidine-1-carboximidamide
CID 155353332
2-[[2-(2-ethyl-4-methanimidoylphenyl)-4-fluorophenyl]methyl]-1-(3-ethyl-3-propylpyrrolidin-1-yl)-N'-methylidenepropane-1,3-diimine
CID 142437534
2-[C-butan-2-yl-N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]but-1-enyl]carbonimidoyl]pyrrolidine-1-carboximidamide
CID 145056526

Frequently Asked Questions

What is the IUPAC name of acetylene;2-[2-[1-[4-[(E)-2-cyclohexylethenyl]-3-(trifluoromethyl)phenyl]ethylideneamino]ethyl]pyrrolidine-1-carboximidamide?
The IUPAC name of acetylene;2-[2-[1-[4-[(E)-2-cyclohexylethenyl]-3-(trifluoromethyl)phenyl]ethylideneamino]ethyl]pyrrolidine-1-carboximidamide (CID 145378528) is acetylene;2-[2-[1-[4-[(E)-2-cyclohexylethenyl]-3-(trifluoromethyl)phenyl]ethylideneamino]ethyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for acetylene;2-[2-[1-[4-[(E)-2-cyclohexylethenyl]-3-(trifluoromethyl)phenyl]ethylideneamino]ethyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for acetylene;2-[2-[1-[4-[(E)-2-cyclohexylethenyl]-3-(trifluoromethyl)phenyl]ethylideneamino]ethyl]pyrrolidine-1-carboximidamide is C#C.[H]/N=C(\N)N1CCCC1CC/N=C(\C)c1ccc(/C=C/C2CCCCC2)c(C(F)(F)F)c1.
What is the InChIKey of acetylene;2-[2-[1-[4-[(E)-2-cyclohexylethenyl]-3-(trifluoromethyl)phenyl]ethylideneamino]ethyl]pyrrolidine-1-carboximidamide?
The InChIKey is PGEAURNSINOFBF-BBIHWZAGSA-N. The full InChI is InChI=1S/C24H33F3N4.C2H2/c1-17(30-14-13-21-8-5-15-31(21)23(28)29)20-12-11-19(22(16-20)24(25,26)27)10-9-18-6-3-2-4-7-18;1-2/h9-12,16,18,21H,2-8,13-15H2,1H3,(H3,28,29);1-2H/b10-9+,30-17+;.
What are the key properties of acetylene;2-[2-[1-[4-[(E)-2-cyclohexylethenyl]-3-(trifluoromethyl)phenyl]ethylideneamino]ethyl]pyrrolidine-1-carboximidamide?
acetylene;2-[2-[1-[4-[(E)-2-cyclohexylethenyl]-3-(trifluoromethyl)phenyl]ethylideneamino]ethyl]pyrrolidine-1-carboximidamide has a molecular weight of 460.59 g/mol, XLogP of 6.11, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;2-[2-[1-[4-[(E)-2-cyclohexylethenyl]-3-(trifluoromethyl)phenyl]ethylideneamino]ethyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 145378528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).