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

C28H27F3N4O3 — CID 168728597

IUPACN'-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
SMILESO=[N+]([O-])/N=C(/Nc1ccc(OC(F)(F)F)cc1)N1CCCC(C2c3ccccc3CCc3ccccc32)C1
InChIInChI=1S/C28H27F3N4O3/c29-28(30,31)38-23-15-13-22(14-16-23)32-27(33-35(36)37)34-17-5-8-21(18-34)26-24-9-3-1-6-19(24)11-12-20-7-2-4-10-25(20)26/h1-4,6-7,9-10,13-16,21,26H,5,8,11-12,17-18H2,(H,32,33)
InChIKeyVWGSVICCOIVEGY-UHFFFAOYSA-N
MW524.54 g/mol
LogP6.19
Rot. Bonds4

About 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

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 (PubChem CID 168728597) has the molecular formula C28H27F3N4O3 and a molecular weight of 524.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-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
PubChem CID168728597
Molecular FormulaC28H27F3N4O3
Molecular Weight524.54 g/mol
Exact Mass524.20
IUPAC NameN'-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
SMILESO=[N+]([O-])/N=C(/Nc1ccc(OC(F)(F)F)cc1)N1CCCC(C2c3ccccc3CCc3ccccc32)C1
InChIInChI=1S/C28H27F3N4O3/c29-28(30,31)38-23-15-13-22(14-16-23)32-27(33-35(36)37)34-17-5-8-21(18-34)26-24-9-3-1-6-19(24)11-12-20-7-2-4-10-25(20)26/h1-4,6-7,9-10,13-16,21,26H,5,8,11-12,17-18H2,(H,32,33)
InChIKeyVWGSVICCOIVEGY-UHFFFAOYSA-N
XLogP6.19
TPSA80.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.54
LogP ≤ 56.19
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-(4-methylphenyl)-N'-nitro-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)piperidine-1-carboximidamide
CID 174063916
3-[bis(4-fluorophenyl)methyl]-N'-nitro-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboximidamide
CID 174063897
(3S)-3-hydroxy-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 107224975
3-methyl-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 24748652
3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N-[4-(trifluoromethyl)phenyl]piperidine-1-sulfonamide
CID 168728625
N-[4-(trifluoromethoxy)phenyl]pyrrolidine-1-carboxamide
CID 47193651
2-[[(1S)-2,3-dihydro-1H-inden-1-yl]-methylamino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 36674099
(3S)-3-phenoxazin-10-yl-N-[4-(trifluoromethoxy)phenyl]piperidine-1-carboxamide
CID 166667248
N-[4-(pyrrolidine-1-carbonyl)phenyl]-4-(trifluoromethoxy)benzamide
CID 30684530
(2R)-2-(2,3-dihydroindol-1-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 7998746
N-[3-hydroxy-2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)oxan-4-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 167480865
1-(4-methylphenyl)-3-[(3S)-1-[4-(trifluoromethoxy)phenyl]sulfonylpyrrolidin-3-yl]oxyurea
CID 58235347

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=[N+]([O-])/N=C(/Nc1ccc(OC(F)(F)F)cc1)N1CCCC(C2c3ccccc3CCc3ccccc32)C1.
What is the InChIKey of 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?
The InChIKey is VWGSVICCOIVEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N4O3/c29-28(30,31)38-23-15-13-22(14-16-23)32-27(33-35(36)37)34-17-5-8-21(18-34)26-24-9-3-1-6-19(24)11-12-20-7-2-4-10-25(20)26/h1-4,6-7,9-10,13-16,21,26H,5,8,11-12,17-18H2,(H,32,33).
What are the key properties of 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?
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 has a molecular weight of 524.54 g/mol, XLogP of 6.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168728597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).