N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-chloro-4-fluorobenzamide

C20H20ClFN2O — CID 162667817

IUPACN-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-chloro-4-fluorobenzamide
SMILESO=C(NCC12CC(CN1Cc1ccccc1)C2)c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H20ClFN2O/c21-17-8-16(6-7-18(17)22)19(25)23-13-20-9-15(10-20)12-24(20)11-14-4-2-1-3-5-14/h1-8,15H,9-13H2,(H,23,25)
InChIKeyZKMLSTHXQWWSML-UHFFFAOYSA-N
MW358.84 g/mol
LogP3.87
Rot. Bonds5

About N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-chloro-4-fluorobenzamide

N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-chloro-4-fluorobenzamide (PubChem CID 162667817) has the molecular formula C20H20ClFN2O and a molecular weight of 358.84 g/mol. Its IUPAC name is N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-chloro-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-chloro-4-fluorobenzamide
PubChem CID162667817
Molecular FormulaC20H20ClFN2O
Molecular Weight358.84 g/mol
Exact Mass358.12
IUPAC NameN-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-chloro-4-fluorobenzamide
SMILESO=C(NCC12CC(CN1Cc1ccccc1)C2)c1ccc(F)c(Cl)c1
InChIInChI=1S/C20H20ClFN2O/c21-17-8-16(6-7-18(17)22)19(25)23-13-20-9-15(10-20)12-24(20)11-14-4-2-1-3-5-14/h1-8,15H,9-13H2,(H,23,25)
InChIKeyZKMLSTHXQWWSML-UHFFFAOYSA-N
XLogP3.87
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.84
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-chloro-4-fluorobenzamide?
The IUPAC name of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-chloro-4-fluorobenzamide (CID 162667817) is N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-chloro-4-fluorobenzamide.
What is the SMILES notation for N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-chloro-4-fluorobenzamide?
The canonical SMILES for N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-chloro-4-fluorobenzamide is O=C(NCC12CC(CN1Cc1ccccc1)C2)c1ccc(F)c(Cl)c1.
What is the InChIKey of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-chloro-4-fluorobenzamide?
The InChIKey is ZKMLSTHXQWWSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFN2O/c21-17-8-16(6-7-18(17)22)19(25)23-13-20-9-15(10-20)12-24(20)11-14-4-2-1-3-5-14/h1-8,15H,9-13H2,(H,23,25).
What are the key properties of N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-chloro-4-fluorobenzamide?
N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-chloro-4-fluorobenzamide has a molecular weight of 358.84 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-benzyl-2-azabicyclo[2.1.1]hexan-1-yl)methyl]-3-chloro-4-fluorobenzamide is sourced from PubChem (CID 162667817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).