methyl 1-[2-[C-chloro-N-(4-cyanophenyl)carbonimidoyl]-1-(trideuteriomethyl)benzimidazole-5-carbonyl]azetidine-3-carboxylate

C22H18ClN5O3 — CID 172965261

IUPACmethyl 1-[2-[C-chloro-N-(4-cyanophenyl)carbonimidoyl]-1-(trideuteriomethyl)benzimidazole-5-carbonyl]azetidine-3-carboxylate
SMILES[2H]C([2H])([2H])n1c(/C(Cl)=N/c2ccc(C#N)cc2)nc2cc(C(=O)N3CC(C(=O)OC)C3)ccc21
InChIInChI=1S/C22H18ClN5O3/c1-27-18-8-5-14(21(29)28-11-15(12-28)22(30)31-2)9-17(18)26-20(27)19(23)25-16-6-3-13(10-24)4-7-16/h3-9,15H,11-12H2,1-2H3/b25-19-/i1D3
InChIKeyFBSYWBLETOBGPD-IVTONGMTSA-N
MW438.89 g/mol
LogP3.01
Rot. Bonds5

About methyl 1-[2-[C-chloro-N-(4-cyanophenyl)carbonimidoyl]-1-(trideuteriomethyl)benzimidazole-5-carbonyl]azetidine-3-carboxylate

methyl 1-[2-[C-chloro-N-(4-cyanophenyl)carbonimidoyl]-1-(trideuteriomethyl)benzimidazole-5-carbonyl]azetidine-3-carboxylate (PubChem CID 172965261) has the molecular formula C22H18ClN5O3 and a molecular weight of 438.89 g/mol. Its IUPAC name is methyl 1-[2-[C-chloro-N-(4-cyanophenyl)carbonimidoyl]-1-(trideuteriomethyl)benzimidazole-5-carbonyl]azetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[C-chloro-N-(4-cyanophenyl)carbonimidoyl]-1-(trideuteriomethyl)benzimidazole-5-carbonyl]azetidine-3-carboxylate
PubChem CID172965261
Molecular FormulaC22H18ClN5O3
Molecular Weight438.89 g/mol
Exact Mass438.13
IUPAC Namemethyl 1-[2-[C-chloro-N-(4-cyanophenyl)carbonimidoyl]-1-(trideuteriomethyl)benzimidazole-5-carbonyl]azetidine-3-carboxylate
SMILES[2H]C([2H])([2H])n1c(/C(Cl)=N/c2ccc(C#N)cc2)nc2cc(C(=O)N3CC(C(=O)OC)C3)ccc21
InChIInChI=1S/C22H18ClN5O3/c1-27-18-8-5-14(21(29)28-11-15(12-28)22(30)31-2)9-17(18)26-20(27)19(23)25-16-6-3-13(10-24)4-7-16/h3-9,15H,11-12H2,1-2H3/b25-19-/i1D3
InChIKeyFBSYWBLETOBGPD-IVTONGMTSA-N
XLogP3.01
TPSA100.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.89
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-1-(4-cyanobenzoyl)piperidine-3-carboxylate
CID 78919442
[(3R)-1-[2-(6-cyano-1-ethylindol-2-yl)-1-methylbenzimidazole-5-carbonyl]piperidin-3-yl]carbamic acid
CID 122702958
methyl 1-(1-ethylbenzotriazole-5-carbonyl)piperidine-4-carboxylate
CID 4785627
methyl 1-(3,4-dichlorobenzoyl)pyrrolidine-3-carboxylate
CID 84581364
methyl 3-(5-cyano-1-methylbenzimidazol-2-yl)bicyclo[1.1.1]pentane-1-carboxylate
CID 176658212
methyl 1-(quinoline-6-carbonyl)pyrrolidine-3-carboxylate
CID 78988205
methyl 3-(5-cyano-3-methyl-2-oxobenzimidazol-1-yl)cyclobutane-1-carboxylate
CID 135182605
4-[5-[3-(4-benzoylpiperazin-1-yl)azetidine-1-carbonyl]indol-1-yl]benzonitrile
CID 66840110
4-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile
CID 38046638
methyl 1-[2-(2-methoxyethoxy)pyridine-4-carbonyl]azetidine-3-carboxylate
CID 121017369
N-(5-cyano-1-methylbenzimidazol-2-yl)cyclopropanecarboxamide
CID 166260961
(3S,4S)-1-(4-cyanobenzoyl)-3-N,4-N-bis[(1S,2R)-2-phenylcyclopropyl]pyrrolidine-3,4-dicarboxamide
CID 167357027

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[C-chloro-N-(4-cyanophenyl)carbonimidoyl]-1-(trideuteriomethyl)benzimidazole-5-carbonyl]azetidine-3-carboxylate?
The IUPAC name of methyl 1-[2-[C-chloro-N-(4-cyanophenyl)carbonimidoyl]-1-(trideuteriomethyl)benzimidazole-5-carbonyl]azetidine-3-carboxylate (CID 172965261) is methyl 1-[2-[C-chloro-N-(4-cyanophenyl)carbonimidoyl]-1-(trideuteriomethyl)benzimidazole-5-carbonyl]azetidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-[C-chloro-N-(4-cyanophenyl)carbonimidoyl]-1-(trideuteriomethyl)benzimidazole-5-carbonyl]azetidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-[C-chloro-N-(4-cyanophenyl)carbonimidoyl]-1-(trideuteriomethyl)benzimidazole-5-carbonyl]azetidine-3-carboxylate is [2H]C([2H])([2H])n1c(/C(Cl)=N/c2ccc(C#N)cc2)nc2cc(C(=O)N3CC(C(=O)OC)C3)ccc21.
What is the InChIKey of methyl 1-[2-[C-chloro-N-(4-cyanophenyl)carbonimidoyl]-1-(trideuteriomethyl)benzimidazole-5-carbonyl]azetidine-3-carboxylate?
The InChIKey is FBSYWBLETOBGPD-IVTONGMTSA-N. The full InChI is InChI=1S/C22H18ClN5O3/c1-27-18-8-5-14(21(29)28-11-15(12-28)22(30)31-2)9-17(18)26-20(27)19(23)25-16-6-3-13(10-24)4-7-16/h3-9,15H,11-12H2,1-2H3/b25-19-/i1D3.
What are the key properties of methyl 1-[2-[C-chloro-N-(4-cyanophenyl)carbonimidoyl]-1-(trideuteriomethyl)benzimidazole-5-carbonyl]azetidine-3-carboxylate?
methyl 1-[2-[C-chloro-N-(4-cyanophenyl)carbonimidoyl]-1-(trideuteriomethyl)benzimidazole-5-carbonyl]azetidine-3-carboxylate has a molecular weight of 438.89 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[C-chloro-N-(4-cyanophenyl)carbonimidoyl]-1-(trideuteriomethyl)benzimidazole-5-carbonyl]azetidine-3-carboxylate is sourced from PubChem (CID 172965261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).