dilithium;carbanide;(3S)-3-fluoro-1-methanidylbicyclo[2.1.1]hexane;[(3-fluorophenyl)-[3-fluoro-4-[4-(phenyliminomethyl)piperidine-1-carbonyl]benzene-6-id-1-yl]methylidene]azanide

C34H32F3Li2N3O-4 — CID 177142835

IUPACdilithium;carbanide;(3S)-3-fluoro-1-methanidylbicyclo[2.1.1]hexane;[(3-fluorophenyl)-[3-fluoro-4-[4-(phenyliminomethyl)piperidine-1-carbonyl]benzene-6-id-1-yl]methylidene]azanide
SMILES[CH2-]C12CC(C1)[C@@H](F)C2.[CH3-].[Li+].[Li+].[N-]=C(c1[c-]cc(C(=O)N2CCC(/[C-]=N/c3[c-]cccc3)CC2)c(F)c1)c1cccc(F)c1
InChIInChI=1S/C26H19F2N3O.C7H10F.CH3.2Li/c27-21-6-4-5-19(15-21)25(29)20-9-10-23(24(28)16-20)26(32)31-13-11-18(12-14-31)17-30-22-7-2-1-3-8-22;1-7-2-5(3-7)6(8)4-7;;;/h1-7,10,15-16,18H,11-14H2;5-6H,1-4H2;1H3;;/q-4;2*-1;2*+1/t;5?,6-,7?;;;/m.0.../s1
InChIKeyXUSWYGPPTXMFCA-PLQGQNFYSA-N
MW569.53 g/mol
LogP1.52
Rot. Bonds5

About dilithium;carbanide;(3S)-3-fluoro-1-methanidylbicyclo[2.1.1]hexane;[(3-fluorophenyl)-[3-fluoro-4-[4-(phenyliminomethyl)piperidine-1-carbonyl]benzene-6-id-1-yl]methylidene]azanide

dilithium;carbanide;(3S)-3-fluoro-1-methanidylbicyclo[2.1.1]hexane;[(3-fluorophenyl)-[3-fluoro-4-[4-(phenyliminomethyl)piperidine-1-carbonyl]benzene-6-id-1-yl]methylidene]azanide (PubChem CID 177142835) has the molecular formula C34H32F3Li2N3O-4 and a molecular weight of 569.53 g/mol. Its IUPAC name is dilithium;carbanide;(3S)-3-fluoro-1-methanidylbicyclo[2.1.1]hexane;[(3-fluorophenyl)-[3-fluoro-4-[4-(phenyliminomethyl)piperidine-1-carbonyl]benzene-6-id-1-yl]methylidene]azanide.

Molecular Properties

Compound Namedilithium;carbanide;(3S)-3-fluoro-1-methanidylbicyclo[2.1.1]hexane;[(3-fluorophenyl)-[3-fluoro-4-[4-(phenyliminomethyl)piperidine-1-carbonyl]benzene-6-id-1-yl]methylidene]azanide
PubChem CID177142835
Molecular FormulaC34H32F3Li2N3O-4
Molecular Weight569.53 g/mol
Exact Mass569.28
IUPAC Namedilithium;carbanide;(3S)-3-fluoro-1-methanidylbicyclo[2.1.1]hexane;[(3-fluorophenyl)-[3-fluoro-4-[4-(phenyliminomethyl)piperidine-1-carbonyl]benzene-6-id-1-yl]methylidene]azanide
SMILES[CH2-]C12CC(C1)[C@@H](F)C2.[CH3-].[Li+].[Li+].[N-]=C(c1[c-]cc(C(=O)N2CCC(/[C-]=N/c3[c-]cccc3)CC2)c(F)c1)c1cccc(F)c1
InChIInChI=1S/C26H19F2N3O.C7H10F.CH3.2Li/c27-21-6-4-5-19(15-21)25(29)20-9-10-23(24(28)16-20)26(32)31-13-11-18(12-14-31)17-30-22-7-2-1-3-8-22;1-7-2-5(3-7)6(8)4-7;;;/h1-7,10,15-16,18H,11-14H2;5-6H,1-4H2;1H3;;/q-4;2*-1;2*+1/t;5?,6-,7?;;;/m.0.../s1
InChIKeyXUSWYGPPTXMFCA-PLQGQNFYSA-N
XLogP1.52
TPSA54.97 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.53
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze dilithium;carbanide;(3S)-3-fluoro-1-methanidylbicyclo[2.1.1]hexane;[(3-fluorophenyl)-[3-fluoro-4-[4-(phenyliminomethyl)piperidine-1-carbonyl]benzene-6-id-1-yl]methylidene]azanide with MolForge

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Frequently Asked Questions

What is the IUPAC name of dilithium;carbanide;(3S)-3-fluoro-1-methanidylbicyclo[2.1.1]hexane;[(3-fluorophenyl)-[3-fluoro-4-[4-(phenyliminomethyl)piperidine-1-carbonyl]benzene-6-id-1-yl]methylidene]azanide?
The IUPAC name of dilithium;carbanide;(3S)-3-fluoro-1-methanidylbicyclo[2.1.1]hexane;[(3-fluorophenyl)-[3-fluoro-4-[4-(phenyliminomethyl)piperidine-1-carbonyl]benzene-6-id-1-yl]methylidene]azanide (CID 177142835) is dilithium;carbanide;(3S)-3-fluoro-1-methanidylbicyclo[2.1.1]hexane;[(3-fluorophenyl)-[3-fluoro-4-[4-(phenyliminomethyl)piperidine-1-carbonyl]benzene-6-id-1-yl]methylidene]azanide.
What is the SMILES notation for dilithium;carbanide;(3S)-3-fluoro-1-methanidylbicyclo[2.1.1]hexane;[(3-fluorophenyl)-[3-fluoro-4-[4-(phenyliminomethyl)piperidine-1-carbonyl]benzene-6-id-1-yl]methylidene]azanide?
The canonical SMILES for dilithium;carbanide;(3S)-3-fluoro-1-methanidylbicyclo[2.1.1]hexane;[(3-fluorophenyl)-[3-fluoro-4-[4-(phenyliminomethyl)piperidine-1-carbonyl]benzene-6-id-1-yl]methylidene]azanide is [CH2-]C12CC(C1)[C@@H](F)C2.[CH3-].[Li+].[Li+].[N-]=C(c1[c-]cc(C(=O)N2CCC(/[C-]=N/c3[c-]cccc3)CC2)c(F)c1)c1cccc(F)c1.
What is the InChIKey of dilithium;carbanide;(3S)-3-fluoro-1-methanidylbicyclo[2.1.1]hexane;[(3-fluorophenyl)-[3-fluoro-4-[4-(phenyliminomethyl)piperidine-1-carbonyl]benzene-6-id-1-yl]methylidene]azanide?
The InChIKey is XUSWYGPPTXMFCA-PLQGQNFYSA-N. The full InChI is InChI=1S/C26H19F2N3O.C7H10F.CH3.2Li/c27-21-6-4-5-19(15-21)25(29)20-9-10-23(24(28)16-20)26(32)31-13-11-18(12-14-31)17-30-22-7-2-1-3-8-22;1-7-2-5(3-7)6(8)4-7;;;/h1-7,10,15-16,18H,11-14H2;5-6H,1-4H2;1H3;;/q-4;2*-1;2*+1/t;5?,6-,7?;;;/m.0.../s1.
What are the key properties of dilithium;carbanide;(3S)-3-fluoro-1-methanidylbicyclo[2.1.1]hexane;[(3-fluorophenyl)-[3-fluoro-4-[4-(phenyliminomethyl)piperidine-1-carbonyl]benzene-6-id-1-yl]methylidene]azanide?
dilithium;carbanide;(3S)-3-fluoro-1-methanidylbicyclo[2.1.1]hexane;[(3-fluorophenyl)-[3-fluoro-4-[4-(phenyliminomethyl)piperidine-1-carbonyl]benzene-6-id-1-yl]methylidene]azanide has a molecular weight of 569.53 g/mol, XLogP of 1.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dilithium;carbanide;(3S)-3-fluoro-1-methanidylbicyclo[2.1.1]hexane;[(3-fluorophenyl)-[3-fluoro-4-[4-(phenyliminomethyl)piperidine-1-carbonyl]benzene-6-id-1-yl]methylidene]azanide is sourced from PubChem (CID 177142835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).