methane;[6-[[3-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

C25H31F3N2O2 — CID 160533053

IUPACmethane;[6-[[3-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESC.CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2cccc(COc3cccc(C(F)(F)F)c3)n2)C1
InChIInChI=1S/C24H27F3N2O2.CH4/c1-22(2)11-18-12-23(3,14-22)15-29(18)21(30)20-9-5-7-17(28-20)13-31-19-8-4-6-16(10-19)24(25,26)27;/h4-10,18H,11-15H2,1-3H3;1H4/t18-,23-;/m1./s1
InChIKeyQVUMCPROSOJSSG-DOTFVSGYSA-N
MW448.53 g/mol
LogP6.36
Rot. Bonds4

About methane;[6-[[3-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone

methane;[6-[[3-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (PubChem CID 160533053) has the molecular formula C25H31F3N2O2 and a molecular weight of 448.53 g/mol. Its IUPAC name is methane;[6-[[3-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.

Molecular Properties

Compound Namemethane;[6-[[3-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
PubChem CID160533053
Molecular FormulaC25H31F3N2O2
Molecular Weight448.53 g/mol
Exact Mass448.23
IUPAC Namemethane;[6-[[3-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
SMILESC.CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2cccc(COc3cccc(C(F)(F)F)c3)n2)C1
InChIInChI=1S/C24H27F3N2O2.CH4/c1-22(2)11-18-12-23(3,14-22)15-29(18)21(30)20-9-5-7-17(28-20)13-31-19-8-4-6-16(10-19)24(25,26)27;/h4-10,18H,11-15H2,1-3H3;1H4/t18-,23-;/m1./s1
InChIKeyQVUMCPROSOJSSG-DOTFVSGYSA-N
XLogP6.36
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.53
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-[5-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzoxazepin-8-yl]pyridine-2-carboxamide
CID 118255620
1-{[2-(4-Fluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-4-(2-methoxyphenyl)piperazine
CID 16191432
[1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 139392192
[(1R)-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 156011404
6-(4-(3-(Pyrrolidin-1-ylmethyl)-4-(trifluoromethyl)phenoxy)phenyl) picolinamide
CID 86272609
6-(4-(2-(1-(Pyrrolidin-1-yl)ethyl)-4-(trifluoromethyl)phenoxy)-phenyl)picolinamide
CID 86273075
[6-Cyclopropylmethoxy-5-(3,3-difluoro-azetidin-1-yl)-pyridin-2-yl]-((1S,5R)-1,3,3-trimethyl-6-aza-bicyclo[3.2.1]oct-6-yl)-methanone
CID 90215307
1-(4-{5-Methyl-4-[(4-methylphenoxy)methyl]-1,3-oxazol-2-yl}benzoyl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 16011270
4-{[2-(2,3-Difluorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl}-1-(3-methoxybenzyl)piperazin-2-one
CID 16191986
3-[4-[(4-fluorophenyl)methyl]-3-oxo-5H-pyrido[2,3-f][1,4]oxazepin-7-yl]benzamide
CID 134808627
[(1S)-1-[(4-methoxyphenoxy)methyl]-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 156011558
(R)-6-(4-(2-((2-(hydroxyl-methyl)pyrrolidin-1-yl)methyl)-4-(trifluoromethyl)phenoxy)phenyl) picolinamide
CID 86272127

Frequently Asked Questions

What is the IUPAC name of methane;[6-[[3-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The IUPAC name of methane;[6-[[3-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone (CID 160533053) is methane;[6-[[3-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone.
What is the SMILES notation for methane;[6-[[3-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The canonical SMILES for methane;[6-[[3-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is C.CC1(C)C[C@@H]2C[C@@](C)(CN2C(=O)c2cccc(COc3cccc(C(F)(F)F)c3)n2)C1.
What is the InChIKey of methane;[6-[[3-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
The InChIKey is QVUMCPROSOJSSG-DOTFVSGYSA-N. The full InChI is InChI=1S/C24H27F3N2O2.CH4/c1-22(2)11-18-12-23(3,14-22)15-29(18)21(30)20-9-5-7-17(28-20)13-31-19-8-4-6-16(10-19)24(25,26)27;/h4-10,18H,11-15H2,1-3H3;1H4/t18-,23-;/m1./s1.
What are the key properties of methane;[6-[[3-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone?
methane;[6-[[3-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone has a molecular weight of 448.53 g/mol, XLogP of 6.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;[6-[[3-(trifluoromethyl)phenoxy]methyl]-2-pyridinyl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone is sourced from PubChem (CID 160533053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).