[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine

C26H26Cl2FN3 — CID 118718271

IUPAC[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine
SMILESNCC1(c2cccc(F)n2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C26H26Cl2FN3/c27-21-8-3-1-6-19(21)25(20-7-2-4-9-22(20)28)32-17-12-13-18(32)15-26(14-17,16-30)23-10-5-11-24(29)31-23/h1-11,17-18,25H,12-16,30H2/t17-,18+,26?
InChIKeyKDYIOJCWHMWUGE-PQJFKPCWSA-N
MW470.42 g/mol
LogP6.14
Rot. Bonds5

About [(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine

[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine (PubChem CID 118718271) has the molecular formula C26H26Cl2FN3 and a molecular weight of 470.42 g/mol. Its IUPAC name is [(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine.

Molecular Properties

Compound Name[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine
PubChem CID118718271
Molecular FormulaC26H26Cl2FN3
Molecular Weight470.42 g/mol
Exact Mass469.15
IUPAC Name[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine
SMILESNCC1(c2cccc(F)n2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C26H26Cl2FN3/c27-21-8-3-1-6-19(21)25(20-7-2-4-9-22(20)28)32-17-12-13-18(32)15-26(14-17,16-30)23-10-5-11-24(29)31-23/h1-11,17-18,25H,12-16,30H2/t17-,18+,26?
InChIKeyKDYIOJCWHMWUGE-PQJFKPCWSA-N
XLogP6.14
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.42
LogP ≤ 56.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine 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 [(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine?
The IUPAC name of [(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine (CID 118718271) is [(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine.
What is the SMILES notation for [(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine?
The canonical SMILES for [(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine is NCC1(c2cccc(F)n2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl.
What is the InChIKey of [(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine?
The InChIKey is KDYIOJCWHMWUGE-PQJFKPCWSA-N. The full InChI is InChI=1S/C26H26Cl2FN3/c27-21-8-3-1-6-19(21)25(20-7-2-4-9-22(20)28)32-17-12-13-18(32)15-26(14-17,16-30)23-10-5-11-24(29)31-23/h1-11,17-18,25H,12-16,30H2/t17-,18+,26?.
What are the key properties of [(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine?
[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine has a molecular weight of 470.42 g/mol, XLogP of 6.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]methanamine is sourced from PubChem (CID 118718271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).