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

C28H30Cl2FN3 — CID 118718273

IUPAC1-[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]-N,N-dimethylmethanamine
SMILESCN(C)CC1(c2cccc(F)n2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C28H30Cl2FN3/c1-33(2)18-28(25-12-7-13-26(31)32-25)16-19-14-15-20(17-28)34(19)27(21-8-3-5-10-23(21)29)22-9-4-6-11-24(22)30/h3-13,19-20,27H,14-18H2,1-2H3/t19-,20+,28?
InChIKeyDCKZVPWLIXBUCF-GJOKYCCCSA-N
MW498.47 g/mol
LogP6.74
Rot. Bonds6

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

1-[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]-N,N-dimethylmethanamine (PubChem CID 118718273) has the molecular formula C28H30Cl2FN3 and a molecular weight of 498.47 g/mol. Its IUPAC name is 1-[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]-N,N-dimethylmethanamine
PubChem CID118718273
Molecular FormulaC28H30Cl2FN3
Molecular Weight498.47 g/mol
Exact Mass497.18
IUPAC Name1-[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]-N,N-dimethylmethanamine
SMILESCN(C)CC1(c2cccc(F)n2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C28H30Cl2FN3/c1-33(2)18-28(25-12-7-13-26(31)32-25)16-19-14-15-20(17-28)34(19)27(21-8-3-5-10-23(21)29)22-9-4-6-11-24(22)30/h3-13,19-20,27H,14-18H2,1-2H3/t19-,20+,28?
InChIKeyDCKZVPWLIXBUCF-GJOKYCCCSA-N
XLogP6.74
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.47
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]-N,N-dimethylmethanamine (CID 118718273) is 1-[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]-N,N-dimethylmethanamine is CN(C)CC1(c2cccc(F)n2)C[C@H]2CC[C@@H](C1)N2C(c1ccccc1Cl)c1ccccc1Cl.
What is the InChIKey of 1-[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]-N,N-dimethylmethanamine?
The InChIKey is DCKZVPWLIXBUCF-GJOKYCCCSA-N. The full InChI is InChI=1S/C28H30Cl2FN3/c1-33(2)18-28(25-12-7-13-26(31)32-25)16-19-14-15-20(17-28)34(19)27(21-8-3-5-10-23(21)29)22-9-4-6-11-24(22)30/h3-13,19-20,27H,14-18H2,1-2H3/t19-,20+,28?.
What are the key properties of 1-[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]-N,N-dimethylmethanamine?
1-[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]-N,N-dimethylmethanamine has a molecular weight of 498.47 g/mol, XLogP of 6.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-8-[bis(2-chlorophenyl)methyl]-3-(6-fluoro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 118718273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).