4-[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-1,4-diazabicyclo[4.3.1]decane

C20H22F3N3 — CID 87338982

IUPAC4-[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-1,4-diazabicyclo[4.3.1]decane
SMILESFC(F)(F)c1ccc(-c2cncc(N3CCN4CCCC(C4)C3)c2)cc1
InChIInChI=1S/C20H22F3N3/c21-20(22,23)18-5-3-16(4-6-18)17-10-19(12-24-11-17)26-9-8-25-7-1-2-15(13-25)14-26/h3-6,10-12,15H,1-2,7-9,13-14H2
InChIKeyMEDJILVTNDDANU-UHFFFAOYSA-N
MW361.41 g/mol
LogP4.30
Rot. Bonds2

About 4-[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-1,4-diazabicyclo[4.3.1]decane

4-[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-1,4-diazabicyclo[4.3.1]decane (PubChem CID 87338982) has the molecular formula C20H22F3N3 and a molecular weight of 361.41 g/mol. Its IUPAC name is 4-[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-1,4-diazabicyclo[4.3.1]decane.

Molecular Properties

Compound Name4-[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-1,4-diazabicyclo[4.3.1]decane
PubChem CID87338982
Molecular FormulaC20H22F3N3
Molecular Weight361.41 g/mol
Exact Mass361.18
IUPAC Name4-[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-1,4-diazabicyclo[4.3.1]decane
SMILESFC(F)(F)c1ccc(-c2cncc(N3CCN4CCCC(C4)C3)c2)cc1
InChIInChI=1S/C20H22F3N3/c21-20(22,23)18-5-3-16(4-6-18)17-10-19(12-24-11-17)26-9-8-25-7-1-2-15(13-25)14-26/h3-6,10-12,15H,1-2,7-9,13-14H2
InChIKeyMEDJILVTNDDANU-UHFFFAOYSA-N
XLogP4.30
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-1,4-diazabicyclo[4.3.1]decane?
The IUPAC name of 4-[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-1,4-diazabicyclo[4.3.1]decane (CID 87338982) is 4-[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-1,4-diazabicyclo[4.3.1]decane.
What is the SMILES notation for 4-[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-1,4-diazabicyclo[4.3.1]decane?
The canonical SMILES for 4-[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-1,4-diazabicyclo[4.3.1]decane is FC(F)(F)c1ccc(-c2cncc(N3CCN4CCCC(C4)C3)c2)cc1.
What is the InChIKey of 4-[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-1,4-diazabicyclo[4.3.1]decane?
The InChIKey is MEDJILVTNDDANU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3/c21-20(22,23)18-5-3-16(4-6-18)17-10-19(12-24-11-17)26-9-8-25-7-1-2-15(13-25)14-26/h3-6,10-12,15H,1-2,7-9,13-14H2.
What are the key properties of 4-[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-1,4-diazabicyclo[4.3.1]decane?
4-[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-1,4-diazabicyclo[4.3.1]decane has a molecular weight of 361.41 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]-1,4-diazabicyclo[4.3.1]decane is sourced from PubChem (CID 87338982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).