3-[[4-(3-methoxyphenyl)phenyl]methyl]-8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane

C27H27F3N2O — CID 134787747

IUPAC3-[[4-(3-methoxyphenyl)phenyl]methyl]-8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane
SMILESCOc1cccc(-c2ccc(CN3CC4CCC(C3)N4c3ccc(C(F)(F)F)cc3)cc2)c1
InChIInChI=1S/C27H27F3N2O/c1-33-26-4-2-3-21(15-26)20-7-5-19(6-8-20)16-31-17-24-13-14-25(18-31)32(24)23-11-9-22(10-12-23)27(28,29)30/h2-12,15,24-25H,13-14,16-18H2,1H3
InChIKeyJKNOSLPSJIRARU-UHFFFAOYSA-N
MW452.52 g/mol
LogP6.23
Rot. Bonds5

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

3-[[4-(3-methoxyphenyl)phenyl]methyl]-8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane (PubChem CID 134787747) has the molecular formula C27H27F3N2O and a molecular weight of 452.52 g/mol. Its IUPAC name is 3-[[4-(3-methoxyphenyl)phenyl]methyl]-8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane.

Molecular Properties

Compound Name3-[[4-(3-methoxyphenyl)phenyl]methyl]-8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane
PubChem CID134787747
Molecular FormulaC27H27F3N2O
Molecular Weight452.52 g/mol
Exact Mass452.21
IUPAC Name3-[[4-(3-methoxyphenyl)phenyl]methyl]-8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane
SMILESCOc1cccc(-c2ccc(CN3CC4CCC(C3)N4c3ccc(C(F)(F)F)cc3)cc2)c1
InChIInChI=1S/C27H27F3N2O/c1-33-26-4-2-3-21(15-26)20-7-5-19(6-8-20)16-31-17-24-13-14-25(18-31)32(24)23-11-9-22(10-12-23)27(28,29)30/h2-12,15,24-25H,13-14,16-18H2,1H3
InChIKeyJKNOSLPSJIRARU-UHFFFAOYSA-N
XLogP6.23
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.52
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-methoxy-3-[4-(trifluoromethyl)phenyl]benzene
CID 14468002
4-[[8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]methyl]benzonitrile
CID 134791610
1-[(4-methoxyphenyl)methyl]-2-(trifluoromethyl)-6-[3-[4-(trifluoromethyl)phenyl]phenyl]piperidine
CID 141238066
1-cyclopentyl-3-[1-[[4-(3-methoxyphenyl)phenyl]methyl]piperidin-3-yl]urea
CID 134802563
[4-(3-methoxyphenyl)phenyl]methanamine;hydrochloride
CID 71432523
[3-(3-methoxyphenyl)-5-(trifluoromethyl)phenyl]methanamine
CID 156612409
N-(3-methoxyphenyl)-N-[1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]benzamide
CID 46054408
4-[[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-1-[[4-(trifluoromethyl)phenyl]methyl]piperidin-4-ol
CID 26328797
4-tert-butyl-1-[[4-(3-ethylphenyl)phenyl]methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-1-[[4-(4-ethylphenyl)phenyl]methyl]-4-(isocyanomethyl)piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-[3-(methoxymethyl)phenyl]phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(3-methoxyphenyl)phenyl]methyl]piperidine;4-tert-butyl-4-(isocyanomethyl)-1-[[4-(4-methoxyphenyl)phenyl]methyl]piperidine;[3-[4-[[4-tert-butyl-4-(isocyanomethyl)piperidin-1-yl]methyl]phenyl]phenyl]methanol;4-tert-butyl-4-(isocyanomethyl)-1-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]piperidine
CID 162039630
2-benzyl-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 155875929
1-[[4-[2-(3-methoxyphenyl)pyrrol-1-yl]phenyl]methyl]-4-methylpiperazine
CID 174805720
8-(3-methoxyphenyl)-3-[(4-methoxyphenyl)methyl]-3-azabicyclo[3.2.1]octan-8-ol
CID 69431075

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-methoxyphenyl)phenyl]methyl]-8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane?
The IUPAC name of 3-[[4-(3-methoxyphenyl)phenyl]methyl]-8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane (CID 134787747) is 3-[[4-(3-methoxyphenyl)phenyl]methyl]-8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane.
What is the SMILES notation for 3-[[4-(3-methoxyphenyl)phenyl]methyl]-8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane?
The canonical SMILES for 3-[[4-(3-methoxyphenyl)phenyl]methyl]-8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane is COc1cccc(-c2ccc(CN3CC4CCC(C3)N4c3ccc(C(F)(F)F)cc3)cc2)c1.
What is the InChIKey of 3-[[4-(3-methoxyphenyl)phenyl]methyl]-8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane?
The InChIKey is JKNOSLPSJIRARU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N2O/c1-33-26-4-2-3-21(15-26)20-7-5-19(6-8-20)16-31-17-24-13-14-25(18-31)32(24)23-11-9-22(10-12-23)27(28,29)30/h2-12,15,24-25H,13-14,16-18H2,1H3.
What are the key properties of 3-[[4-(3-methoxyphenyl)phenyl]methyl]-8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane?
3-[[4-(3-methoxyphenyl)phenyl]methyl]-8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane has a molecular weight of 452.52 g/mol, XLogP of 6.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-methoxyphenyl)phenyl]methyl]-8-[4-(trifluoromethyl)phenyl]-3,8-diazabicyclo[3.2.1]octane is sourced from PubChem (CID 134787747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).