N-[(5-cyano-2-fluorophenyl)methyl]-N-methyl-2-[(1S,5R)-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]acetamide

C24H26FN3O — CID 167972381

IUPACN-[(5-cyano-2-fluorophenyl)methyl]-N-methyl-2-[(1S,5R)-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]acetamide
SMILESCN(Cc1cc(C#N)ccc1F)C(=O)CN1[C@@H]2CC[C@H]1CC(c1ccccc1)C2
InChIInChI=1S/C24H26FN3O/c1-27(15-20-11-17(14-26)7-10-23(20)25)24(29)16-28-21-8-9-22(28)13-19(12-21)18-5-3-2-4-6-18/h2-7,10-11,19,21-22H,8-9,12-13,15-16H2,1H3/t19?,21-,22+
InChIKeyNPKRKIKGNOSBCB-XDNSSPFJSA-N
MW391.49 g/mol
LogP4.07
Rot. Bonds5

About N-[(5-cyano-2-fluorophenyl)methyl]-N-methyl-2-[(1S,5R)-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]acetamide

N-[(5-cyano-2-fluorophenyl)methyl]-N-methyl-2-[(1S,5R)-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]acetamide (PubChem CID 167972381) has the molecular formula C24H26FN3O and a molecular weight of 391.49 g/mol. Its IUPAC name is N-[(5-cyano-2-fluorophenyl)methyl]-N-methyl-2-[(1S,5R)-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]acetamide.

Molecular Properties

Compound NameN-[(5-cyano-2-fluorophenyl)methyl]-N-methyl-2-[(1S,5R)-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]acetamide
PubChem CID167972381
Molecular FormulaC24H26FN3O
Molecular Weight391.49 g/mol
Exact Mass391.21
IUPAC NameN-[(5-cyano-2-fluorophenyl)methyl]-N-methyl-2-[(1S,5R)-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]acetamide
SMILESCN(Cc1cc(C#N)ccc1F)C(=O)CN1[C@@H]2CC[C@H]1CC(c1ccccc1)C2
InChIInChI=1S/C24H26FN3O/c1-27(15-20-11-17(14-26)7-10-23(20)25)24(29)16-28-21-8-9-22(28)13-19(12-21)18-5-3-2-4-6-18/h2-7,10-11,19,21-22H,8-9,12-13,15-16H2,1H3/t19?,21-,22+
InChIKeyNPKRKIKGNOSBCB-XDNSSPFJSA-N
XLogP4.07
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(5-cyano-2-fluorophenyl)methyl]-N-methyl-2-[(1S,5R)-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]acetamide?
The IUPAC name of N-[(5-cyano-2-fluorophenyl)methyl]-N-methyl-2-[(1S,5R)-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]acetamide (CID 167972381) is N-[(5-cyano-2-fluorophenyl)methyl]-N-methyl-2-[(1S,5R)-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]acetamide.
What is the SMILES notation for N-[(5-cyano-2-fluorophenyl)methyl]-N-methyl-2-[(1S,5R)-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]acetamide?
The canonical SMILES for N-[(5-cyano-2-fluorophenyl)methyl]-N-methyl-2-[(1S,5R)-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]acetamide is CN(Cc1cc(C#N)ccc1F)C(=O)CN1[C@@H]2CC[C@H]1CC(c1ccccc1)C2.
What is the InChIKey of N-[(5-cyano-2-fluorophenyl)methyl]-N-methyl-2-[(1S,5R)-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]acetamide?
The InChIKey is NPKRKIKGNOSBCB-XDNSSPFJSA-N. The full InChI is InChI=1S/C24H26FN3O/c1-27(15-20-11-17(14-26)7-10-23(20)25)24(29)16-28-21-8-9-22(28)13-19(12-21)18-5-3-2-4-6-18/h2-7,10-11,19,21-22H,8-9,12-13,15-16H2,1H3/t19?,21-,22+.
What are the key properties of N-[(5-cyano-2-fluorophenyl)methyl]-N-methyl-2-[(1S,5R)-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]acetamide?
N-[(5-cyano-2-fluorophenyl)methyl]-N-methyl-2-[(1S,5R)-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]acetamide has a molecular weight of 391.49 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-cyano-2-fluorophenyl)methyl]-N-methyl-2-[(1S,5R)-3-phenyl-8-azabicyclo[3.2.1]octan-8-yl]acetamide is sourced from PubChem (CID 167972381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).