N'-[1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidamide

C26H32F3N3 — CID 131981335

IUPACN'-[1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidamide
SMILESC=C(/N=C(\N)C1CCCN1)c1ccc(CCc2ccc(CCCC)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C26H32F3N3/c1-3-4-6-19-8-10-20(11-9-19)12-13-21-14-15-22(17-23(21)26(27,28)29)18(2)32-25(30)24-7-5-16-31-24/h8-11,14-15,17,24,31H,2-7,12-13,16H2,1H3,(H2,30,32)
InChIKeySLKVMDKQJFIGKM-UHFFFAOYSA-N
MW443.56 g/mol
LogP5.91
Rot. Bonds9

About N'-[1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidamide

N'-[1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidamide (PubChem CID 131981335) has the molecular formula C26H32F3N3 and a molecular weight of 443.56 g/mol. Its IUPAC name is N'-[1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidamide.

Molecular Properties

Compound NameN'-[1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidamide
PubChem CID131981335
Molecular FormulaC26H32F3N3
Molecular Weight443.56 g/mol
Exact Mass443.25
IUPAC NameN'-[1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidamide
SMILESC=C(/N=C(\N)C1CCCN1)c1ccc(CCc2ccc(CCCC)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C26H32F3N3/c1-3-4-6-19-8-10-20(11-9-19)12-13-21-14-15-22(17-23(21)26(27,28)29)18(2)32-25(30)24-7-5-16-31-24/h8-11,14-15,17,24,31H,2-7,12-13,16H2,1H3,(H2,30,32)
InChIKeySLKVMDKQJFIGKM-UHFFFAOYSA-N
XLogP5.91
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.56
LogP ≤ 55.91
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'}

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Related Compounds

N-[4,5-dihydro-1H-imidazol-2-yl-(2,3-dimethylphenyl)methyl]-2,2,2-trifluoroethanamine;hydrochloride
CID 19889652
4,5-dihydro-1H-imidazol-2-yl-(6-fluoro-2,3-dimethylphenyl)methanamine
CID 19889690
4,5-dihydro-1H-imidazol-2-yl-[2-methyl-3-(trifluoromethyl)phenyl]methanamine;hydrochloride
CID 19889728
4,5-dihydro-1H-imidazol-2-yl-[2-methyl-3-(trifluoromethyl)phenyl]methanamine
CID 19889729
N-[[2-[3-(trifluoromethyl)phenyl]phenyl]methyl]-3,4-dihydro-2H-pyrrol-5-amine
CID 20370788
N-[[2-[3-(trifluoromethyl)phenyl]phenyl]methyl]-3,4-dihydro-2H-pyrrol-5-amine;hydrochloride
CID 20370792
1-(4,5-dihydro-1H-imidazol-2-yl)-1-(2,3-dimethylphenyl)-3,3,3-trifluoropropan-1-amine
CID 57151800
(1R)-1-N-[(1R)-1-(3,4-dimethylphenyl)-3-[4-(trifluoromethyl)phenyl]propyl]-2-N-methyl-1-phenylprop-2-ene-1,2-diamine
CID 70294377
(4R,5S)-2-[2-[3,4-bis(trifluoromethyl)phenyl]ethyl]-4,5-bis(3-fluorophenyl)-4,5-dihydro-1H-imidazole
CID 87499585
2-[2-[3,4-bis(trifluoromethyl)phenyl]ethyl]-4,5-bis(3-fluorophenyl)-4,5-dihydro-1H-imidazole
CID 87499586
(1R,2S)-N-[1-[2,4-bis(trifluoromethyl)phenyl]ethenyl]-2-pyrrolidin-1-ylcyclohexan-1-amine
CID 88060965
2-N-methyl-1-phenyl-1-N-[1-(3H-pyrrol-2-yl)-3-[4-(trifluoromethyl)phenyl]propyl]prop-2-ene-1,2-diamine
CID 89284743

Frequently Asked Questions

What is the IUPAC name of N'-[1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidamide?
The IUPAC name of N'-[1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidamide (CID 131981335) is N'-[1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidamide.
What is the SMILES notation for N'-[1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidamide?
The canonical SMILES for N'-[1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidamide is C=C(/N=C(\N)C1CCCN1)c1ccc(CCc2ccc(CCCC)cc2)c(C(F)(F)F)c1.
What is the InChIKey of N'-[1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidamide?
The InChIKey is SLKVMDKQJFIGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N3/c1-3-4-6-19-8-10-20(11-9-19)12-13-21-14-15-22(17-23(21)26(27,28)29)18(2)32-25(30)24-7-5-16-31-24/h8-11,14-15,17,24,31H,2-7,12-13,16H2,1H3,(H2,30,32).
What are the key properties of N'-[1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidamide?
N'-[1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidamide has a molecular weight of 443.56 g/mol, XLogP of 5.91, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]ethenyl]pyrrolidine-2-carboximidamide is sourced from PubChem (CID 131981335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).