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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Related Compounds

N'-nitro-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboximidamide
CID 168728597
3-[bis(4-fluorophenyl)methyl]-N-phenylpiperidine-1-carboxamide
CID 166755800
(3S)-3-hydroxy-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 107224975
3-methyl-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 24748652
1-(4-fluorophenyl)-3-[1-[1-[4-(trifluoromethoxy)phenyl]ethyl]piperidin-4-yl]oxyurea
CID 87275446
N-[4-(trifluoromethoxy)phenyl]pyrrolidine-1-carboxamide
CID 47193651
N-(4-propan-2-yloxyphenyl)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxamide
CID 110344310
1-[3-(1-aminoethyl)piperidin-1-yl]-3-[4-(trifluoromethoxy)phenyl]propan-1-one;hydrochloride
CID 119595712
2-[4-[2-(4-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 29166416
2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 111332468
N-[4-(pyrrolidine-1-carbonyl)phenyl]-4-(trifluoromethoxy)benzamide
CID 30684530
(3aS,7aR)-N-(4-fluorophenyl)-4-oxo-5-[4-(trifluoromethoxy)phenyl]-1,3,3a,6,7,7a-hexahydropyrrolo[3,4-c]pyridine-2-carboxamide
CID 71041310

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).