8-[bis(2-chlorophenyl)methyl]-N-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxamide

C28H28Cl2N2O — CID 44574890

IUPAC8-[bis(2-chlorophenyl)methyl]-N-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxamide
SMILESCNC(=O)C1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C28H28Cl2N2O/c1-31-27(33)28(19-9-3-2-4-10-19)17-20-15-16-21(18-28)32(20)26(22-11-5-7-13-24(22)29)23-12-6-8-14-25(23)30/h2-14,20-21,26H,15-18H2,1H3,(H,31,33)
InChIKeyMLMRRWYWIYDQCC-UHFFFAOYSA-N
MW479.45 g/mol
LogP6.39
Rot. Bonds5

About 8-[bis(2-chlorophenyl)methyl]-N-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxamide

8-[bis(2-chlorophenyl)methyl]-N-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxamide (PubChem CID 44574890) has the molecular formula C28H28Cl2N2O and a molecular weight of 479.45 g/mol. Its IUPAC name is 8-[bis(2-chlorophenyl)methyl]-N-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxamide.

Molecular Properties

Compound Name8-[bis(2-chlorophenyl)methyl]-N-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxamide
PubChem CID44574890
Molecular FormulaC28H28Cl2N2O
Molecular Weight479.45 g/mol
Exact Mass478.16
IUPAC Name8-[bis(2-chlorophenyl)methyl]-N-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxamide
SMILESCNC(=O)C1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C28H28Cl2N2O/c1-31-27(33)28(19-9-3-2-4-10-19)17-20-15-16-21(18-28)32(20)26(22-11-5-7-13-24(22)29)23-12-6-8-14-25(23)30/h2-14,20-21,26H,15-18H2,1H3,(H,31,33)
InChIKeyMLMRRWYWIYDQCC-UHFFFAOYSA-N
XLogP6.39
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.45
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 8-[bis(2-chlorophenyl)methyl]-N-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxamide?
The IUPAC name of 8-[bis(2-chlorophenyl)methyl]-N-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxamide (CID 44574890) is 8-[bis(2-chlorophenyl)methyl]-N-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxamide.
What is the SMILES notation for 8-[bis(2-chlorophenyl)methyl]-N-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxamide?
The canonical SMILES for 8-[bis(2-chlorophenyl)methyl]-N-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxamide is CNC(=O)C1(c2ccccc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl.
What is the InChIKey of 8-[bis(2-chlorophenyl)methyl]-N-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxamide?
The InChIKey is MLMRRWYWIYDQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28Cl2N2O/c1-31-27(33)28(19-9-3-2-4-10-19)17-20-15-16-21(18-28)32(20)26(22-11-5-7-13-24(22)29)23-12-6-8-14-25(23)30/h2-14,20-21,26H,15-18H2,1H3,(H,31,33).
What are the key properties of 8-[bis(2-chlorophenyl)methyl]-N-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxamide?
8-[bis(2-chlorophenyl)methyl]-N-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxamide has a molecular weight of 479.45 g/mol, XLogP of 6.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[bis(2-chlorophenyl)methyl]-N-methyl-3-phenyl-8-azabicyclo[3.2.1]octane-3-carboxamide is sourced from PubChem (CID 44574890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).