2-[[4-(piperidine-1-carbonyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide

C21H24F3IN4O2 — CID 111036755

IUPAC2-[[4-(piperidine-1-carbonyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccc(C(=O)N2CCCCC2)cc1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H23F3N4O2.HI/c22-21(23,24)30-18-10-8-17(9-11-18)27-20(25)26-14-15-4-6-16(7-5-15)19(29)28-12-2-1-3-13-28;/h4-11H,1-3,12-14H2,(H3,25,26,27);1H
InChIKeyKELPNPXBYDIQFP-UHFFFAOYSA-N
MW548.35 g/mol
LogP4.76
Rot. Bonds5

About 2-[[4-(piperidine-1-carbonyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide

2-[[4-(piperidine-1-carbonyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (PubChem CID 111036755) has the molecular formula C21H24F3IN4O2 and a molecular weight of 548.35 g/mol. Its IUPAC name is 2-[[4-(piperidine-1-carbonyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[4-(piperidine-1-carbonyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
PubChem CID111036755
Molecular FormulaC21H24F3IN4O2
Molecular Weight548.35 g/mol
Exact Mass548.09
IUPAC Name2-[[4-(piperidine-1-carbonyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccc(C(=O)N2CCCCC2)cc1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C21H23F3N4O2.HI/c22-21(23,24)30-18-10-8-17(9-11-18)27-20(25)26-14-15-4-6-16(7-5-15)19(29)28-12-2-1-3-13-28;/h4-11H,1-3,12-14H2,(H3,25,26,27);1H
InChIKeyKELPNPXBYDIQFP-UHFFFAOYSA-N
XLogP4.76
TPSA79.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.35
LogP ≤ 54.76
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(2-oxo-2-piperidin-1-ylethyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111058320
N-[3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]pyrrolidine-1-carboxamide
CID 111076648
N-[4-(pyrrolidine-1-carbonyl)phenyl]-4-(trifluoromethoxy)benzamide
CID 30684530
1-(2-oxo-2-piperidin-1-ylethyl)-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111598752
N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111040461
4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]-N,N-diethylbenzamide
CID 111048294
N-[4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]phenyl]-2-methylpropanamide
CID 111040462
4-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]-N-butylbenzamide;hydroiodide
CID 111070805
2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111036667
2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111033518
2-[2-(azepan-1-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111057011
3-[[[amino-[4-(trifluoromethoxy)anilino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111058728

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(piperidine-1-carbonyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The IUPAC name of 2-[[4-(piperidine-1-carbonyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide (CID 111036755) is 2-[[4-(piperidine-1-carbonyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[4-(piperidine-1-carbonyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[4-(piperidine-1-carbonyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is I.N/C(=N\Cc1ccc(C(=O)N2CCCCC2)cc1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-[[4-(piperidine-1-carbonyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
The InChIKey is KELPNPXBYDIQFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N4O2.HI/c22-21(23,24)30-18-10-8-17(9-11-18)27-20(25)26-14-15-4-6-16(7-5-15)19(29)28-12-2-1-3-13-28;/h4-11H,1-3,12-14H2,(H3,25,26,27);1H.
What are the key properties of 2-[[4-(piperidine-1-carbonyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide?
2-[[4-(piperidine-1-carbonyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide has a molecular weight of 548.35 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(piperidine-1-carbonyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide is sourced from PubChem (CID 111036755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).