2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[3-(cyanomethyl)-4-fluorophenyl]benzamide

C22H18ClFN4O — CID 166027622

IUPAC2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[3-(cyanomethyl)-4-fluorophenyl]benzamide
SMILESN#CCc1cc(-c2ccc(C(=O)N[C@@H]3C[C@@H]4CC[C@H]3N4C#N)c(Cl)c2)ccc1F
InChIInChI=1S/C22H18ClFN4O/c23-18-10-14(13-2-5-19(24)15(9-13)7-8-25)1-4-17(18)22(29)27-20-11-16-3-6-21(20)28(16)12-26/h1-2,4-5,9-10,16,20-21H,3,6-7,11H2,(H,27,29)/t16-,20+,21+/m0/s1
InChIKeyCQIFERLKRSJUIG-ZLGUVYLKSA-N
MW408.86 g/mol
LogP4.03
Rot. Bonds4

About 2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[3-(cyanomethyl)-4-fluorophenyl]benzamide

2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[3-(cyanomethyl)-4-fluorophenyl]benzamide (PubChem CID 166027622) has the molecular formula C22H18ClFN4O and a molecular weight of 408.86 g/mol. Its IUPAC name is 2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[3-(cyanomethyl)-4-fluorophenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[3-(cyanomethyl)-4-fluorophenyl]benzamide
PubChem CID166027622
Molecular FormulaC22H18ClFN4O
Molecular Weight408.86 g/mol
Exact Mass408.12
IUPAC Name2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[3-(cyanomethyl)-4-fluorophenyl]benzamide
SMILESN#CCc1cc(-c2ccc(C(=O)N[C@@H]3C[C@@H]4CC[C@H]3N4C#N)c(Cl)c2)ccc1F
InChIInChI=1S/C22H18ClFN4O/c23-18-10-14(13-2-5-19(24)15(9-13)7-8-25)1-4-17(18)22(29)27-20-11-16-3-6-21(20)28(16)12-26/h1-2,4-5,9-10,16,20-21H,3,6-7,11H2,(H,27,29)/t16-,20+,21+/m0/s1
InChIKeyCQIFERLKRSJUIG-ZLGUVYLKSA-N
XLogP4.03
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.86
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[3-(cyanomethyl)-4-fluorophenyl]benzamide?
The IUPAC name of 2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[3-(cyanomethyl)-4-fluorophenyl]benzamide (CID 166027622) is 2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[3-(cyanomethyl)-4-fluorophenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[3-(cyanomethyl)-4-fluorophenyl]benzamide?
The canonical SMILES for 2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[3-(cyanomethyl)-4-fluorophenyl]benzamide is N#CCc1cc(-c2ccc(C(=O)N[C@@H]3C[C@@H]4CC[C@H]3N4C#N)c(Cl)c2)ccc1F.
What is the InChIKey of 2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[3-(cyanomethyl)-4-fluorophenyl]benzamide?
The InChIKey is CQIFERLKRSJUIG-ZLGUVYLKSA-N. The full InChI is InChI=1S/C22H18ClFN4O/c23-18-10-14(13-2-5-19(24)15(9-13)7-8-25)1-4-17(18)22(29)27-20-11-16-3-6-21(20)28(16)12-26/h1-2,4-5,9-10,16,20-21H,3,6-7,11H2,(H,27,29)/t16-,20+,21+/m0/s1.
What are the key properties of 2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[3-(cyanomethyl)-4-fluorophenyl]benzamide?
2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[3-(cyanomethyl)-4-fluorophenyl]benzamide has a molecular weight of 408.86 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[3-(cyanomethyl)-4-fluorophenyl]benzamide is sourced from PubChem (CID 166027622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).