2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(3-cyclopropyl-5-fluorophenyl)benzamide

C23H21ClFN3O — CID 166027506

IUPAC2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(3-cyclopropyl-5-fluorophenyl)benzamide
SMILESN#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)c1ccc(-c3cc(F)cc(C4CC4)c3)cc1Cl)C2
InChIInChI=1S/C23H21ClFN3O/c24-20-10-14(16-7-15(13-1-2-13)8-17(25)9-16)3-5-19(20)23(29)27-21-11-18-4-6-22(21)28(18)12-26/h3,5,7-10,13,18,21-22H,1-2,4,6,11H2,(H,27,29)/t18-,21+,22+/m0/s1
InChIKeyYVAKXAPVTDHHJZ-VLCRHTCISA-N
MW409.89 g/mol
LogP4.84
Rot. Bonds4

About 2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(3-cyclopropyl-5-fluorophenyl)benzamide

2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(3-cyclopropyl-5-fluorophenyl)benzamide (PubChem CID 166027506) has the molecular formula C23H21ClFN3O and a molecular weight of 409.89 g/mol. Its IUPAC name is 2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(3-cyclopropyl-5-fluorophenyl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(3-cyclopropyl-5-fluorophenyl)benzamide
PubChem CID166027506
Molecular FormulaC23H21ClFN3O
Molecular Weight409.89 g/mol
Exact Mass409.14
IUPAC Name2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(3-cyclopropyl-5-fluorophenyl)benzamide
SMILESN#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)c1ccc(-c3cc(F)cc(C4CC4)c3)cc1Cl)C2
InChIInChI=1S/C23H21ClFN3O/c24-20-10-14(16-7-15(13-1-2-13)8-17(25)9-16)3-5-19(20)23(29)27-21-11-18-4-6-22(21)28(18)12-26/h3,5,7-10,13,18,21-22H,1-2,4,6,11H2,(H,27,29)/t18-,21+,22+/m0/s1
InChIKeyYVAKXAPVTDHHJZ-VLCRHTCISA-N
XLogP4.84
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.89
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-cyclopropyl-4-[[(1S,4S)-5-[(1R)-1-(3,5-dichlorophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzamide
CID 118120735
5-cyclopropyl-4-[[(1S,4S)-5-[(1S)-1-(3,5-dichlorophenyl)ethyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]-2-fluorobenzamide
CID 118120798
US10343992, Example 3
CID 122590596
US10343992, Example 13
CID 134363600
US11572374, Example 2-63
CID 146381794
US11572374, Example 20-8
CID 149953350
US11572374, Example 20-11
CID 166027522
US11572374, Example 20-9
CID 166027622
N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-2-chloro-4-(trifluoromethyl)benzamide
CID 162648866
US10723742, Example 9
CID 135339518
US10723742, Example 10
CID 135339563
US11572374, Example 2-24-1
CID 146382195

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-cyclopropyl-5-fluorophenyl)benzamide?
The IUPAC name of 2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(3-cyclopropyl-5-fluorophenyl)benzamide (CID 166027506) is 2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(3-cyclopropyl-5-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-cyclopropyl-5-fluorophenyl)benzamide?
The canonical SMILES for 2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(3-cyclopropyl-5-fluorophenyl)benzamide is N#CN1[C@H]2CC[C@@H]1[C@H](NC(=O)c1ccc(-c3cc(F)cc(C4CC4)c3)cc1Cl)C2.
What is the InChIKey of 2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(3-cyclopropyl-5-fluorophenyl)benzamide?
The InChIKey is YVAKXAPVTDHHJZ-VLCRHTCISA-N. The full InChI is InChI=1S/C23H21ClFN3O/c24-20-10-14(16-7-15(13-1-2-13)8-17(25)9-16)3-5-19(20)23(29)27-21-11-18-4-6-22(21)28(18)12-26/h3,5,7-10,13,18,21-22H,1-2,4,6,11H2,(H,27,29)/t18-,21+,22+/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-cyclopropyl-5-fluorophenyl)benzamide?
2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-(3-cyclopropyl-5-fluorophenyl)benzamide has a molecular weight of 409.89 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 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-cyclopropyl-5-fluorophenyl)benzamide is sourced from PubChem (CID 166027506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).