3-[(6-methyl-2-pyridinyl)methyl]-6-[[4-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.1.1]heptane

C20H22F3N3O — CID 175650281

IUPAC3-[(6-methyl-2-pyridinyl)methyl]-6-[[4-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.1.1]heptane
SMILESCc1cccc(CN2CC3CC(C2)N3Cc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C20H22F3N3O/c1-14-3-2-4-16(24-14)11-25-12-17-9-18(13-25)26(17)10-15-5-7-19(8-6-15)27-20(21,22)23/h2-8,17-18H,9-13H2,1H3
InChIKeyBOJFHKWWDWNCOF-UHFFFAOYSA-N
MW377.41 g/mol
LogP3.75
Rot. Bonds5

About 3-[(6-methyl-2-pyridinyl)methyl]-6-[[4-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.1.1]heptane

3-[(6-methyl-2-pyridinyl)methyl]-6-[[4-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 175650281) has the molecular formula C20H22F3N3O and a molecular weight of 377.41 g/mol. Its IUPAC name is 3-[(6-methyl-2-pyridinyl)methyl]-6-[[4-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-[(6-methyl-2-pyridinyl)methyl]-6-[[4-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.1.1]heptane
PubChem CID175650281
Molecular FormulaC20H22F3N3O
Molecular Weight377.41 g/mol
Exact Mass377.17
IUPAC Name3-[(6-methyl-2-pyridinyl)methyl]-6-[[4-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.1.1]heptane
SMILESCc1cccc(CN2CC3CC(C2)N3Cc2ccc(OC(F)(F)F)cc2)n1
InChIInChI=1S/C20H22F3N3O/c1-14-3-2-4-16(24-14)11-25-12-17-9-18(13-25)26(17)10-15-5-7-19(8-6-15)27-20(21,22)23/h2-8,17-18H,9-13H2,1H3
InChIKeyBOJFHKWWDWNCOF-UHFFFAOYSA-N
XLogP3.75
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-[(6-methyl-2-pyridinyl)methyl]-6-[[4-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.1.1]heptane with MolForge

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Related Compounds

3-methyl-5-[[3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptan-6-yl]methyl]-1,2,4-oxadiazole
CID 172902564
3-[[4-(trifluoromethoxy)phenyl]methyl]-3-azabicyclo[3.1.0]hexane
CID 155353464
N-[(6-methyl-2-pyridinyl)methyl]-4-(trifluoromethoxy)aniline
CID 79267587
N-(4-ethoxyphenyl)-3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane-6-carboxamide
CID 172906404
1-[[4-(trifluoromethoxy)phenyl]methyl]azetidin-3-ol
CID 55169790
(8aR)-2-[(4-fluorophenyl)methyl]-7-[(6-methyl-2-pyridinyl)methyl]-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 75537096
2-methyl-6-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]pyridine
CID 74234895
(1S,5R)-3-benzyl-6-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.2.2]nonane
CID 72866424
(6S)-1-benzyl-4-[(6-methyl-2-pyridinyl)methyl]-1,4-diazepan-6-ol
CID 97285618
2-[[4-(trifluoromethoxy)phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 22047689
6-(6-cyclobutyl-5-fluoropyrimidin-4-yl)-3-[(6-methyl-2-pyridinyl)methyl]-3,6-diazabicyclo[3.1.1]heptane
CID 172902963
ethyl 2-[(3S,5R)-3,5-dimethyl-4-[[4-(trifluoromethoxy)phenyl]methyl]piperazin-1-yl]acetate
CID 177337689

Frequently Asked Questions

What is the IUPAC name of 3-[(6-methyl-2-pyridinyl)methyl]-6-[[4-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 3-[(6-methyl-2-pyridinyl)methyl]-6-[[4-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.1.1]heptane (CID 175650281) is 3-[(6-methyl-2-pyridinyl)methyl]-6-[[4-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-[(6-methyl-2-pyridinyl)methyl]-6-[[4-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 3-[(6-methyl-2-pyridinyl)methyl]-6-[[4-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.1.1]heptane is Cc1cccc(CN2CC3CC(C2)N3Cc2ccc(OC(F)(F)F)cc2)n1.
What is the InChIKey of 3-[(6-methyl-2-pyridinyl)methyl]-6-[[4-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is BOJFHKWWDWNCOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N3O/c1-14-3-2-4-16(24-14)11-25-12-17-9-18(13-25)26(17)10-15-5-7-19(8-6-15)27-20(21,22)23/h2-8,17-18H,9-13H2,1H3.
What are the key properties of 3-[(6-methyl-2-pyridinyl)methyl]-6-[[4-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.1.1]heptane?
3-[(6-methyl-2-pyridinyl)methyl]-6-[[4-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 377.41 g/mol, XLogP of 3.75, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methyl-2-pyridinyl)methyl]-6-[[4-(trifluoromethoxy)phenyl]methyl]-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 175650281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).