8-[bis(2-chlorophenyl)methyl]-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide

C27H25Cl3N2O — CID 44574848

IUPAC8-[bis(2-chlorophenyl)methyl]-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide
SMILESNC(=O)C1(c2ccc(Cl)cc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C27H25Cl3N2O/c28-18-11-9-17(10-12-18)27(26(31)33)15-19-13-14-20(16-27)32(19)25(21-5-1-3-7-23(21)29)22-6-2-4-8-24(22)30/h1-12,19-20,25H,13-16H2,(H2,31,33)
InChIKeyQWSHRMLHRIRDFK-UHFFFAOYSA-N
MW499.87 g/mol
LogP6.79
Rot. Bonds5

About 8-[bis(2-chlorophenyl)methyl]-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide

8-[bis(2-chlorophenyl)methyl]-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide (PubChem CID 44574848) has the molecular formula C27H25Cl3N2O and a molecular weight of 499.87 g/mol. Its IUPAC name is 8-[bis(2-chlorophenyl)methyl]-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide.

Molecular Properties

Compound Name8-[bis(2-chlorophenyl)methyl]-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide
PubChem CID44574848
Molecular FormulaC27H25Cl3N2O
Molecular Weight499.87 g/mol
Exact Mass498.10
IUPAC Name8-[bis(2-chlorophenyl)methyl]-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide
SMILESNC(=O)C1(c2ccc(Cl)cc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C27H25Cl3N2O/c28-18-11-9-17(10-12-18)27(26(31)33)15-19-13-14-20(16-27)32(19)25(21-5-1-3-7-23(21)29)22-6-2-4-8-24(22)30/h1-12,19-20,25H,13-16H2,(H2,31,33)
InChIKeyQWSHRMLHRIRDFK-UHFFFAOYSA-N
XLogP6.79
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.87
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 8-[bis(2-chlorophenyl)methyl]-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[bis(2-chlorophenyl)methyl]-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide?
The IUPAC name of 8-[bis(2-chlorophenyl)methyl]-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide (CID 44574848) is 8-[bis(2-chlorophenyl)methyl]-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide.
What is the SMILES notation for 8-[bis(2-chlorophenyl)methyl]-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide?
The canonical SMILES for 8-[bis(2-chlorophenyl)methyl]-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide is NC(=O)C1(c2ccc(Cl)cc2)CC2CCC(C1)N2C(c1ccccc1Cl)c1ccccc1Cl.
What is the InChIKey of 8-[bis(2-chlorophenyl)methyl]-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide?
The InChIKey is QWSHRMLHRIRDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25Cl3N2O/c28-18-11-9-17(10-12-18)27(26(31)33)15-19-13-14-20(16-27)32(19)25(21-5-1-3-7-23(21)29)22-6-2-4-8-24(22)30/h1-12,19-20,25H,13-16H2,(H2,31,33).
What are the key properties of 8-[bis(2-chlorophenyl)methyl]-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide?
8-[bis(2-chlorophenyl)methyl]-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide has a molecular weight of 499.87 g/mol, XLogP of 6.79, 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]-3-(4-chlorophenyl)-8-azabicyclo[3.2.1]octane-3-carboxamide is sourced from PubChem (CID 44574848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).