3-[(4-thiophen-2-ylphenyl)methyl]-8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane

C24H23F3N2S — CID 134790454

IUPAC3-[(4-thiophen-2-ylphenyl)methyl]-8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane
SMILESFC(F)(F)c1ccc(N2C3CCC2CN(Cc2ccc(-c4cccs4)cc2)C3)cc1
InChIInChI=1S/C24H23F3N2S/c25-24(26,27)19-7-9-20(10-8-19)29-21-11-12-22(29)16-28(15-21)14-17-3-5-18(6-4-17)23-2-1-13-30-23/h1-10,13,21-22H,11-12,14-16H2
InChIKeyDFQXIYQQNCRBRY-UHFFFAOYSA-N
MW428.52 g/mol
LogP6.29
Rot. Bonds4

About 3-[(4-thiophen-2-ylphenyl)methyl]-8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane

3-[(4-thiophen-2-ylphenyl)methyl]-8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane (PubChem CID 134790454) has the molecular formula C24H23F3N2S and a molecular weight of 428.52 g/mol. Its IUPAC name is 3-[(4-thiophen-2-ylphenyl)methyl]-8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[(4-thiophen-2-ylphenyl)methyl]-8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane
PubChem CID134790454
Molecular FormulaC24H23F3N2S
Molecular Weight428.52 g/mol
Exact Mass428.15
IUPAC Name3-[(4-thiophen-2-ylphenyl)methyl]-8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane
SMILESFC(F)(F)c1ccc(N2C3CCC2CN(Cc2ccc(-c4cccs4)cc2)C3)cc1
InChIInChI=1S/C24H23F3N2S/c25-24(26,27)19-7-9-20(10-8-19)29-21-11-12-22(29)16-28(15-21)14-17-3-5-18(6-4-17)23-2-1-13-30-23/h1-10,13,21-22H,11-12,14-16H2
InChIKeyDFQXIYQQNCRBRY-UHFFFAOYSA-N
XLogP6.29
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.52
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-thiophen-2-ylphenyl)methyl]-8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 3-[(4-thiophen-2-ylphenyl)methyl]-8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane (CID 134790454) is 3-[(4-thiophen-2-ylphenyl)methyl]-8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[(4-thiophen-2-ylphenyl)methyl]-8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 3-[(4-thiophen-2-ylphenyl)methyl]-8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane is FC(F)(F)c1ccc(N2C3CCC2CN(Cc2ccc(-c4cccs4)cc2)C3)cc1.
What is the InChIKey of 3-[(4-thiophen-2-ylphenyl)methyl]-8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is DFQXIYQQNCRBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N2S/c25-24(26,27)19-7-9-20(10-8-19)29-21-11-12-22(29)16-28(15-21)14-17-3-5-18(6-4-17)23-2-1-13-30-23/h1-10,13,21-22H,11-12,14-16H2.
What are the key properties of 3-[(4-thiophen-2-ylphenyl)methyl]-8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane?
3-[(4-thiophen-2-ylphenyl)methyl]-8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 428.52 g/mol, XLogP of 6.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-thiophen-2-ylphenyl)methyl]-8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 134790454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).