carbamimidoyl 3-[(4-chlorophenyl)-[3-[(3-cyano-5-fluorophenyl)methyl]azetidin-1-yl]methyl]benzenecarboximidate

C26H23ClFN5O — CID 143478262

IUPACcarbamimidoyl 3-[(4-chlorophenyl)-[3-[(3-cyano-5-fluorophenyl)methyl]azetidin-1-yl]methyl]benzenecarboximidate
SMILES[H]/N=C(\O/C(N)=N/[H])c1cccc(C(c2ccc(Cl)cc2)N2CC(Cc3cc(F)cc(C#N)c3)C2)c1
InChIInChI=1S/C26H23ClFN5O/c27-22-6-4-19(5-7-22)24(20-2-1-3-21(12-20)25(30)34-26(31)32)33-14-18(15-33)9-16-8-17(13-29)11-23(28)10-16/h1-8,10-12,18,24,30H,9,14-15H2,(H3,31,32)/b30-25-
InChIKeyGGQKKDZWMACTDA-JVCXMKTPSA-N
MW475.96 g/mol
LogP4.85
Rot. Bonds6

About carbamimidoyl 3-[(4-chlorophenyl)-[3-[(3-cyano-5-fluorophenyl)methyl]azetidin-1-yl]methyl]benzenecarboximidate

carbamimidoyl 3-[(4-chlorophenyl)-[3-[(3-cyano-5-fluorophenyl)methyl]azetidin-1-yl]methyl]benzenecarboximidate (PubChem CID 143478262) has the molecular formula C26H23ClFN5O and a molecular weight of 475.96 g/mol. Its IUPAC name is carbamimidoyl 3-[(4-chlorophenyl)-[3-[(3-cyano-5-fluorophenyl)methyl]azetidin-1-yl]methyl]benzenecarboximidate.

Molecular Properties

Compound Namecarbamimidoyl 3-[(4-chlorophenyl)-[3-[(3-cyano-5-fluorophenyl)methyl]azetidin-1-yl]methyl]benzenecarboximidate
PubChem CID143478262
Molecular FormulaC26H23ClFN5O
Molecular Weight475.96 g/mol
Exact Mass475.16
IUPAC Namecarbamimidoyl 3-[(4-chlorophenyl)-[3-[(3-cyano-5-fluorophenyl)methyl]azetidin-1-yl]methyl]benzenecarboximidate
SMILES[H]/N=C(\O/C(N)=N/[H])c1cccc(C(c2ccc(Cl)cc2)N2CC(Cc3cc(F)cc(C#N)c3)C2)c1
InChIInChI=1S/C26H23ClFN5O/c27-22-6-4-19(5-7-22)24(20-2-1-3-21(12-20)25(30)34-26(31)32)33-14-18(15-33)9-16-8-17(13-29)11-23(28)10-16/h1-8,10-12,18,24,30H,9,14-15H2,(H3,31,32)/b30-25-
InChIKeyGGQKKDZWMACTDA-JVCXMKTPSA-N
XLogP4.85
TPSA109.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.96
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze carbamimidoyl 3-[(4-chlorophenyl)-[3-[(3-cyano-5-fluorophenyl)methyl]azetidin-1-yl]methyl]benzenecarboximidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of carbamimidoyl 3-[(4-chlorophenyl)-[3-[(3-cyano-5-fluorophenyl)methyl]azetidin-1-yl]methyl]benzenecarboximidate?
The IUPAC name of carbamimidoyl 3-[(4-chlorophenyl)-[3-[(3-cyano-5-fluorophenyl)methyl]azetidin-1-yl]methyl]benzenecarboximidate (CID 143478262) is carbamimidoyl 3-[(4-chlorophenyl)-[3-[(3-cyano-5-fluorophenyl)methyl]azetidin-1-yl]methyl]benzenecarboximidate.
What is the SMILES notation for carbamimidoyl 3-[(4-chlorophenyl)-[3-[(3-cyano-5-fluorophenyl)methyl]azetidin-1-yl]methyl]benzenecarboximidate?
The canonical SMILES for carbamimidoyl 3-[(4-chlorophenyl)-[3-[(3-cyano-5-fluorophenyl)methyl]azetidin-1-yl]methyl]benzenecarboximidate is [H]/N=C(\O/C(N)=N/[H])c1cccc(C(c2ccc(Cl)cc2)N2CC(Cc3cc(F)cc(C#N)c3)C2)c1.
What is the InChIKey of carbamimidoyl 3-[(4-chlorophenyl)-[3-[(3-cyano-5-fluorophenyl)methyl]azetidin-1-yl]methyl]benzenecarboximidate?
The InChIKey is GGQKKDZWMACTDA-JVCXMKTPSA-N. The full InChI is InChI=1S/C26H23ClFN5O/c27-22-6-4-19(5-7-22)24(20-2-1-3-21(12-20)25(30)34-26(31)32)33-14-18(15-33)9-16-8-17(13-29)11-23(28)10-16/h1-8,10-12,18,24,30H,9,14-15H2,(H3,31,32)/b30-25-.
What are the key properties of carbamimidoyl 3-[(4-chlorophenyl)-[3-[(3-cyano-5-fluorophenyl)methyl]azetidin-1-yl]methyl]benzenecarboximidate?
carbamimidoyl 3-[(4-chlorophenyl)-[3-[(3-cyano-5-fluorophenyl)methyl]azetidin-1-yl]methyl]benzenecarboximidate has a molecular weight of 475.96 g/mol, XLogP of 4.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for carbamimidoyl 3-[(4-chlorophenyl)-[3-[(3-cyano-5-fluorophenyl)methyl]azetidin-1-yl]methyl]benzenecarboximidate is sourced from PubChem (CID 143478262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).