N-[5-[1-(3-benzoylphenyl)ethyl]-1H-1,2,4-triazol-3-yl]-N'-propylmorpholine-4-carboximidamide;2,2,2-trifluoroacetic acid

C27H31F3N6O4 — CID 70107756

IUPACN-[5-[1-(3-benzoylphenyl)ethyl]-1H-1,2,4-triazol-3-yl]-N'-propylmorpholine-4-carboximidamide;2,2,2-trifluoroacetic acid
SMILESCCC/N=C(/Nc1n[nH]c(C(C)c2cccc(C(=O)c3ccccc3)c2)n1)N1CCOCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H30N6O2.C2HF3O2/c1-3-12-26-25(31-13-15-33-16-14-31)28-24-27-23(29-30-24)18(2)20-10-7-11-21(17-20)22(32)19-8-5-4-6-9-19;3-2(4,5)1(6)7/h4-11,17-18H,3,12-16H2,1-2H3,(H2,26,27,28,29,30);(H,6,7)
InChIKeyGMHWRWJOVCSUDV-UHFFFAOYSA-N
MW560.58 g/mol
LogP4.33
Rot. Bonds7

About N-[5-[1-(3-benzoylphenyl)ethyl]-1H-1,2,4-triazol-3-yl]-N'-propylmorpholine-4-carboximidamide;2,2,2-trifluoroacetic acid

N-[5-[1-(3-benzoylphenyl)ethyl]-1H-1,2,4-triazol-3-yl]-N'-propylmorpholine-4-carboximidamide;2,2,2-trifluoroacetic acid (PubChem CID 70107756) has the molecular formula C27H31F3N6O4 and a molecular weight of 560.58 g/mol. Its IUPAC name is N-[5-[1-(3-benzoylphenyl)ethyl]-1H-1,2,4-triazol-3-yl]-N'-propylmorpholine-4-carboximidamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[5-[1-(3-benzoylphenyl)ethyl]-1H-1,2,4-triazol-3-yl]-N'-propylmorpholine-4-carboximidamide;2,2,2-trifluoroacetic acid
PubChem CID70107756
Molecular FormulaC27H31F3N6O4
Molecular Weight560.58 g/mol
Exact Mass560.24
IUPAC NameN-[5-[1-(3-benzoylphenyl)ethyl]-1H-1,2,4-triazol-3-yl]-N'-propylmorpholine-4-carboximidamide;2,2,2-trifluoroacetic acid
SMILESCCC/N=C(/Nc1n[nH]c(C(C)c2cccc(C(=O)c3ccccc3)c2)n1)N1CCOCC1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H30N6O2.C2HF3O2/c1-3-12-26-25(31-13-15-33-16-14-31)28-24-27-23(29-30-24)18(2)20-10-7-11-21(17-20)22(32)19-8-5-4-6-9-19;3-2(4,5)1(6)7/h4-11,17-18H,3,12-16H2,1-2H3,(H2,26,27,28,29,30);(H,6,7)
InChIKeyGMHWRWJOVCSUDV-UHFFFAOYSA-N
XLogP4.33
TPSA132.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.58
LogP ≤ 54.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-[1-(3-benzoylphenyl)ethyl]-1,3-thiazol-2-yl]-N'-methylmorpholine-4-carboximidamide
CID 142073666
2-[[N-[5-[1-(3-benzoylphenyl)ethyl]-2-methyl-1,2,4-triazol-3-yl]-C-morpholin-4-ylcarbonimidoyl]-methylamino]acetic acid
CID 70107115
N'-[3-[1-(3-benzoylphenyl)ethyl]-1,2-thiazol-5-yl]-N,N-dimethylmorpholine-4-carboximidamide;hydrochloride
CID 70107913
N'-[3-[1-(3-benzoylphenyl)ethyl]-1-methylpyrazol-5-yl]morpholine-4-carboximidamide;dihydrochloride
CID 70106226
3-[[N-(3-ethoxypropyl)-C-(4-phenylpiperazin-1-yl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060169
N'-[3-[1-[3-[4-[(2R)-1-[[5-[1-(3-benzoylphenyl)ethyl]-1H-pyrazol-3-yl]amino]propan-2-yl]benzoyl]phenyl]ethyl]-1-methylpyrazol-5-yl]morpholine-4-carboximidamide
CID 142039341
4-[[N-(3-methoxypropyl)-C-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060127
1-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-4-yl]-2-[2-(4-methylpiperazin-1-yl)ethyl]guanidine
CID 54226573
2-[[amino-[[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid
CID 18693618
N'-[3-[1-(3-benzoylphenyl)ethyl]-1,2-oxazol-5-yl]-1,3-thiazolidine-3-carboximidamide
CID 18693542
4-[[C-[4-[2-(4-methylanilino)-2-oxoethyl]piperazin-1-yl]-N-(2-phenylethyl)carbonimidoyl]amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146060103
[3-[1-[3-(morpholin-4-ylmethyl)piperidin-1-yl]ethyl]phenyl]-phenylmethanone
CID 12802927

Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(3-benzoylphenyl)ethyl]-1H-1,2,4-triazol-3-yl]-N'-propylmorpholine-4-carboximidamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[5-[1-(3-benzoylphenyl)ethyl]-1H-1,2,4-triazol-3-yl]-N'-propylmorpholine-4-carboximidamide;2,2,2-trifluoroacetic acid (CID 70107756) is N-[5-[1-(3-benzoylphenyl)ethyl]-1H-1,2,4-triazol-3-yl]-N'-propylmorpholine-4-carboximidamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[5-[1-(3-benzoylphenyl)ethyl]-1H-1,2,4-triazol-3-yl]-N'-propylmorpholine-4-carboximidamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[5-[1-(3-benzoylphenyl)ethyl]-1H-1,2,4-triazol-3-yl]-N'-propylmorpholine-4-carboximidamide;2,2,2-trifluoroacetic acid is CCC/N=C(/Nc1n[nH]c(C(C)c2cccc(C(=O)c3ccccc3)c2)n1)N1CCOCC1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[5-[1-(3-benzoylphenyl)ethyl]-1H-1,2,4-triazol-3-yl]-N'-propylmorpholine-4-carboximidamide;2,2,2-trifluoroacetic acid?
The InChIKey is GMHWRWJOVCSUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O2.C2HF3O2/c1-3-12-26-25(31-13-15-33-16-14-31)28-24-27-23(29-30-24)18(2)20-10-7-11-21(17-20)22(32)19-8-5-4-6-9-19;3-2(4,5)1(6)7/h4-11,17-18H,3,12-16H2,1-2H3,(H2,26,27,28,29,30);(H,6,7).
What are the key properties of N-[5-[1-(3-benzoylphenyl)ethyl]-1H-1,2,4-triazol-3-yl]-N'-propylmorpholine-4-carboximidamide;2,2,2-trifluoroacetic acid?
N-[5-[1-(3-benzoylphenyl)ethyl]-1H-1,2,4-triazol-3-yl]-N'-propylmorpholine-4-carboximidamide;2,2,2-trifluoroacetic acid has a molecular weight of 560.58 g/mol, XLogP of 4.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-(3-benzoylphenyl)ethyl]-1H-1,2,4-triazol-3-yl]-N'-propylmorpholine-4-carboximidamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 70107756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).