3-[bis(4-fluorophenyl)methyl]-N'-nitro-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboximidamide

C26H23F5N4O3 — CID 174063897

IUPAC3-[bis(4-fluorophenyl)methyl]-N'-nitro-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboximidamide
SMILESO=[N+]([O-])N=C(Nc1ccc(OC(F)(F)F)cc1)N1CCCC(C(c2ccc(F)cc2)c2ccc(F)cc2)C1
InChIInChI=1S/C26H23F5N4O3/c27-20-7-3-17(4-8-20)24(18-5-9-21(28)10-6-18)19-2-1-15-34(16-19)25(33-35(36)37)32-22-11-13-23(14-12-22)38-26(29,30)31/h3-14,19,24H,1-2,15-16H2,(H,32,33)
InChIKeyBKMAYMMJGSLELV-UHFFFAOYSA-N
MW534.49 g/mol
LogP6.37
Rot. Bonds6

About 3-[bis(4-fluorophenyl)methyl]-N'-nitro-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboximidamide

3-[bis(4-fluorophenyl)methyl]-N'-nitro-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboximidamide (PubChem CID 174063897) has the molecular formula C26H23F5N4O3 and a molecular weight of 534.49 g/mol. Its IUPAC name is 3-[bis(4-fluorophenyl)methyl]-N'-nitro-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboximidamide.

Molecular Properties

Compound Name3-[bis(4-fluorophenyl)methyl]-N'-nitro-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboximidamide
PubChem CID174063897
Molecular FormulaC26H23F5N4O3
Molecular Weight534.49 g/mol
Exact Mass534.17
IUPAC Name3-[bis(4-fluorophenyl)methyl]-N'-nitro-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboximidamide
SMILESO=[N+]([O-])N=C(Nc1ccc(OC(F)(F)F)cc1)N1CCCC(C(c2ccc(F)cc2)c2ccc(F)cc2)C1
InChIInChI=1S/C26H23F5N4O3/c27-20-7-3-17(4-8-20)24(18-5-9-21(28)10-6-18)19-2-1-15-34(16-19)25(33-35(36)37)32-22-11-13-23(14-12-22)38-26(29,30)31/h3-14,19,24H,1-2,15-16H2,(H,32,33)
InChIKeyBKMAYMMJGSLELV-UHFFFAOYSA-N
XLogP6.37
TPSA80.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.49
LogP ≤ 56.37
H-Bond Donors ≤ 51
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(4-fluorophenyl)methyl]-N'-nitro-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboximidamide?
The IUPAC name of 3-[bis(4-fluorophenyl)methyl]-N'-nitro-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboximidamide (CID 174063897) is 3-[bis(4-fluorophenyl)methyl]-N'-nitro-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboximidamide.
What is the SMILES notation for 3-[bis(4-fluorophenyl)methyl]-N'-nitro-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboximidamide?
The canonical SMILES for 3-[bis(4-fluorophenyl)methyl]-N'-nitro-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboximidamide is O=[N+]([O-])N=C(Nc1ccc(OC(F)(F)F)cc1)N1CCCC(C(c2ccc(F)cc2)c2ccc(F)cc2)C1.
What is the InChIKey of 3-[bis(4-fluorophenyl)methyl]-N'-nitro-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboximidamide?
The InChIKey is BKMAYMMJGSLELV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F5N4O3/c27-20-7-3-17(4-8-20)24(18-5-9-21(28)10-6-18)19-2-1-15-34(16-19)25(33-35(36)37)32-22-11-13-23(14-12-22)38-26(29,30)31/h3-14,19,24H,1-2,15-16H2,(H,32,33).
What are the key properties of 3-[bis(4-fluorophenyl)methyl]-N'-nitro-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboximidamide?
3-[bis(4-fluorophenyl)methyl]-N'-nitro-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboximidamide has a molecular weight of 534.49 g/mol, XLogP of 6.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(4-fluorophenyl)methyl]-N'-nitro-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboximidamide is sourced from PubChem (CID 174063897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).