N-[3-(2-chlorophenyl)-2-fluorophenyl]-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C21H23ClFN3O — CID 153298449

IUPACN-[3-(2-chlorophenyl)-2-fluorophenyl]-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCN(C)CC12CC(C(=O)Nc3cccc(-c4ccccc4Cl)c3F)NC1C2
InChIInChI=1S/C21H23ClFN3O/c1-26(2)12-21-10-17(24-18(21)11-21)20(27)25-16-9-5-7-14(19(16)23)13-6-3-4-8-15(13)22/h3-9,17-18,24H,10-12H2,1-2H3,(H,25,27)
InChIKeyVJRLMTFVPBZXFF-UHFFFAOYSA-N
MW387.89 g/mol
LogP3.77
Rot. Bonds5

About N-[3-(2-chlorophenyl)-2-fluorophenyl]-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

N-[3-(2-chlorophenyl)-2-fluorophenyl]-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 153298449) has the molecular formula C21H23ClFN3O and a molecular weight of 387.89 g/mol. Its IUPAC name is N-[3-(2-chlorophenyl)-2-fluorophenyl]-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound NameN-[3-(2-chlorophenyl)-2-fluorophenyl]-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID153298449
Molecular FormulaC21H23ClFN3O
Molecular Weight387.89 g/mol
Exact Mass387.15
IUPAC NameN-[3-(2-chlorophenyl)-2-fluorophenyl]-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCN(C)CC12CC(C(=O)Nc3cccc(-c4ccccc4Cl)c3F)NC1C2
InChIInChI=1S/C21H23ClFN3O/c1-26(2)12-21-10-17(24-18(21)11-21)20(27)25-16-9-5-7-14(19(16)23)13-6-3-4-8-15(13)22/h3-9,17-18,24H,10-12H2,1-2H3,(H,25,27)
InChIKeyVJRLMTFVPBZXFF-UHFFFAOYSA-N
XLogP3.77
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.89
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze N-[3-(2-chlorophenyl)-2-fluorophenyl]-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Related Compounds

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(1R)-2-(2-bromoacetyl)-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluorocyclopent-2-ene-1-carboxamide
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(2R)-N-(3-chloro-2-fluorophenyl)piperidine-2-carboxamide
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(2S,4R)-2-tert-butyl-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
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tert-butyl (1S,2S,5R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
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N-(3-chloro-2-fluorophenyl)piperidine-4-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chlorophenyl)-2-fluorophenyl]-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of N-[3-(2-chlorophenyl)-2-fluorophenyl]-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 153298449) is N-[3-(2-chlorophenyl)-2-fluorophenyl]-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for N-[3-(2-chlorophenyl)-2-fluorophenyl]-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for N-[3-(2-chlorophenyl)-2-fluorophenyl]-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CN(C)CC12CC(C(=O)Nc3cccc(-c4ccccc4Cl)c3F)NC1C2.
What is the InChIKey of N-[3-(2-chlorophenyl)-2-fluorophenyl]-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is VJRLMTFVPBZXFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFN3O/c1-26(2)12-21-10-17(24-18(21)11-21)20(27)25-16-9-5-7-14(19(16)23)13-6-3-4-8-15(13)22/h3-9,17-18,24H,10-12H2,1-2H3,(H,25,27).
What are the key properties of N-[3-(2-chlorophenyl)-2-fluorophenyl]-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
N-[3-(2-chlorophenyl)-2-fluorophenyl]-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 387.89 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chlorophenyl)-2-fluorophenyl]-5-[(dimethylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 153298449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).