N'-ethyl-N-[[2-fluoro-5-[[11-[4-(trifluoromethoxy)phenyl]-6,7,8,9,10,11-hexahydro-5H-[1,2,4]triazolo[1,5-a]azonin-2-yl]imino]cyclohepta-1,3,6-trien-1-yl]amino]ethanimidamide

C27H31F4N7O — CID 91142392

IUPACN'-ethyl-N-[[2-fluoro-5-[[11-[4-(trifluoromethoxy)phenyl]-6,7,8,9,10,11-hexahydro-5H-[1,2,4]triazolo[1,5-a]azonin-2-yl]imino]cyclohepta-1,3,6-trien-1-yl]amino]ethanimidamide
SMILESCC/N=C(\C)NNc1ccc(=Nc2nc3n(n2)CCCCCCC3c2ccc(OC(F)(F)F)cc2)ccc1F
InChIInChI=1S/C27H31F4N7O/c1-3-32-18(2)35-36-24-16-12-20(11-15-23(24)28)33-26-34-25-22(8-6-4-5-7-17-38(25)37-26)19-9-13-21(14-10-19)39-27(29,30)31/h9-16,22,36H,3-8,17H2,1-2H3,(H,32,35)
InChIKeyNVSLLELXPLEQLO-UHFFFAOYSA-N
MW545.59 g/mol
LogP6.00
Rot. Bonds6

About N'-ethyl-N-[[2-fluoro-5-[[11-[4-(trifluoromethoxy)phenyl]-6,7,8,9,10,11-hexahydro-5H-[1,2,4]triazolo[1,5-a]azonin-2-yl]imino]cyclohepta-1,3,6-trien-1-yl]amino]ethanimidamide

N'-ethyl-N-[[2-fluoro-5-[[11-[4-(trifluoromethoxy)phenyl]-6,7,8,9,10,11-hexahydro-5H-[1,2,4]triazolo[1,5-a]azonin-2-yl]imino]cyclohepta-1,3,6-trien-1-yl]amino]ethanimidamide (PubChem CID 91142392) has the molecular formula C27H31F4N7O and a molecular weight of 545.59 g/mol. Its IUPAC name is N'-ethyl-N-[[2-fluoro-5-[[11-[4-(trifluoromethoxy)phenyl]-6,7,8,9,10,11-hexahydro-5H-[1,2,4]triazolo[1,5-a]azonin-2-yl]imino]cyclohepta-1,3,6-trien-1-yl]amino]ethanimidamide.

Molecular Properties

Compound NameN'-ethyl-N-[[2-fluoro-5-[[11-[4-(trifluoromethoxy)phenyl]-6,7,8,9,10,11-hexahydro-5H-[1,2,4]triazolo[1,5-a]azonin-2-yl]imino]cyclohepta-1,3,6-trien-1-yl]amino]ethanimidamide
PubChem CID91142392
Molecular FormulaC27H31F4N7O
Molecular Weight545.59 g/mol
Exact Mass545.25
IUPAC NameN'-ethyl-N-[[2-fluoro-5-[[11-[4-(trifluoromethoxy)phenyl]-6,7,8,9,10,11-hexahydro-5H-[1,2,4]triazolo[1,5-a]azonin-2-yl]imino]cyclohepta-1,3,6-trien-1-yl]amino]ethanimidamide
SMILESCC/N=C(\C)NNc1ccc(=Nc2nc3n(n2)CCCCCCC3c2ccc(OC(F)(F)F)cc2)ccc1F
InChIInChI=1S/C27H31F4N7O/c1-3-32-18(2)35-36-24-16-12-20(11-15-23(24)28)33-26-34-25-22(8-6-4-5-7-17-38(25)37-26)19-9-13-21(14-10-19)39-27(29,30)31/h9-16,22,36H,3-8,17H2,1-2H3,(H,32,35)
InChIKeyNVSLLELXPLEQLO-UHFFFAOYSA-N
XLogP6.00
TPSA88.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.59
LogP ≤ 56.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N'-ethyl-N-[[2-fluoro-5-[[11-[4-(trifluoromethoxy)phenyl]-6,7,8,9,10,11-hexahydro-5H-[1,2,4]triazolo[1,5-a]azonin-2-yl]imino]cyclohepta-1,3,6-trien-1-yl]amino]ethanimidamide with MolForge

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Related Compounds

5-[1-fluoro-1,1-bis[4-(trifluoromethoxy)phenyl]propan-2-yl]-1H-1,2,4-triazole
CID 88683337
(9R)-N-[5-fluoro-4-(5-methyl-1,2,4-triazol-1-yl)cyclohexa-1,5-dien-1-yl]-9-[4-(trifluoromethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 89653076
10-(4-ethoxyphenyl)-N-[6-fluoro-5-(3-methyl-1,2,4-triazol-1-yl)hepta-2,4,6-trien-2-yl]-4,6,7,8,9,10-hexahydro-[1,3,5]triazino[1,2-a]azepin-2-amine
CID 90936679
N-[5-fluoro-6-(5-methyl-1,2,4-triazol-1-yl)hepta-2,4,6-trien-3-yl]-1-[5-[4-(trifluoromethoxy)phenyl]pentyl]-2H-1,3,5-triazin-4-amine
CID 91022492
N-[6-(1,5-dimethyl-1,2,4-triazol-1-ium-1-yl)-5-fluorohepta-2,4,6-trien-3-yl]-9-[4-(2,2,2-trifluoroethoxy)phenyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepin-2-amine
CID 91246225
8-[4-(Trifluoromethoxy)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 141512192
N'-[[(2Z,4E)-4-[[10-[4-(2,2-difluoroethoxy)phenyl]-6,7,8,9,10,11-hexahydro-5H-[1,2,4]triazolo[1,5-a]azonin-2-yl]amino]hexa-2,4-dienyl]-ethylamino]-N-methylideneethanimidamide
CID 144028731
8-(2-Fluoro-4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 82557008
8-(3-Fluoro-4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 82557010
7-(2-Fluoro-4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 82557075
7-(3-Fluoro-4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 82557077
6-(2-Fluoro-4-methoxyphenyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 82557142

Frequently Asked Questions

What is the IUPAC name of N'-ethyl-N-[[2-fluoro-5-[[11-[4-(trifluoromethoxy)phenyl]-6,7,8,9,10,11-hexahydro-5H-[1,2,4]triazolo[1,5-a]azonin-2-yl]imino]cyclohepta-1,3,6-trien-1-yl]amino]ethanimidamide?
The IUPAC name of N'-ethyl-N-[[2-fluoro-5-[[11-[4-(trifluoromethoxy)phenyl]-6,7,8,9,10,11-hexahydro-5H-[1,2,4]triazolo[1,5-a]azonin-2-yl]imino]cyclohepta-1,3,6-trien-1-yl]amino]ethanimidamide (CID 91142392) is N'-ethyl-N-[[2-fluoro-5-[[11-[4-(trifluoromethoxy)phenyl]-6,7,8,9,10,11-hexahydro-5H-[1,2,4]triazolo[1,5-a]azonin-2-yl]imino]cyclohepta-1,3,6-trien-1-yl]amino]ethanimidamide.
What is the SMILES notation for N'-ethyl-N-[[2-fluoro-5-[[11-[4-(trifluoromethoxy)phenyl]-6,7,8,9,10,11-hexahydro-5H-[1,2,4]triazolo[1,5-a]azonin-2-yl]imino]cyclohepta-1,3,6-trien-1-yl]amino]ethanimidamide?
The canonical SMILES for N'-ethyl-N-[[2-fluoro-5-[[11-[4-(trifluoromethoxy)phenyl]-6,7,8,9,10,11-hexahydro-5H-[1,2,4]triazolo[1,5-a]azonin-2-yl]imino]cyclohepta-1,3,6-trien-1-yl]amino]ethanimidamide is CC/N=C(\C)NNc1ccc(=Nc2nc3n(n2)CCCCCCC3c2ccc(OC(F)(F)F)cc2)ccc1F.
What is the InChIKey of N'-ethyl-N-[[2-fluoro-5-[[11-[4-(trifluoromethoxy)phenyl]-6,7,8,9,10,11-hexahydro-5H-[1,2,4]triazolo[1,5-a]azonin-2-yl]imino]cyclohepta-1,3,6-trien-1-yl]amino]ethanimidamide?
The InChIKey is NVSLLELXPLEQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F4N7O/c1-3-32-18(2)35-36-24-16-12-20(11-15-23(24)28)33-26-34-25-22(8-6-4-5-7-17-38(25)37-26)19-9-13-21(14-10-19)39-27(29,30)31/h9-16,22,36H,3-8,17H2,1-2H3,(H,32,35).
What are the key properties of N'-ethyl-N-[[2-fluoro-5-[[11-[4-(trifluoromethoxy)phenyl]-6,7,8,9,10,11-hexahydro-5H-[1,2,4]triazolo[1,5-a]azonin-2-yl]imino]cyclohepta-1,3,6-trien-1-yl]amino]ethanimidamide?
N'-ethyl-N-[[2-fluoro-5-[[11-[4-(trifluoromethoxy)phenyl]-6,7,8,9,10,11-hexahydro-5H-[1,2,4]triazolo[1,5-a]azonin-2-yl]imino]cyclohepta-1,3,6-trien-1-yl]amino]ethanimidamide has a molecular weight of 545.59 g/mol, XLogP of 6.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-ethyl-N-[[2-fluoro-5-[[11-[4-(trifluoromethoxy)phenyl]-6,7,8,9,10,11-hexahydro-5H-[1,2,4]triazolo[1,5-a]azonin-2-yl]imino]cyclohepta-1,3,6-trien-1-yl]amino]ethanimidamide is sourced from PubChem (CID 91142392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).