3-chloro-2-fluoro-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[(3-methyl-4-pyridinyl)methyl]aniline

C30H34ClFN2O — CID 156762706

IUPAC3-chloro-2-fluoro-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[(3-methyl-4-pyridinyl)methyl]aniline
SMILESCOc1ccc(C23CCC(CN(Cc4ccncc4C)c4cccc(Cl)c4F)(CC2)CC3)cc1C
InChIInChI=1S/C30H34ClFN2O/c1-21-17-24(7-8-27(21)35-3)30-13-10-29(11-14-30,12-15-30)20-34(19-23-9-16-33-18-22(23)2)26-6-4-5-25(31)28(26)32/h4-9,16-18H,10-15,19-20H2,1-3H3
InChIKeyYVZZZFGSEWSKAK-UHFFFAOYSA-N
MW493.07 g/mol
LogP7.80
Rot. Bonds7

About 3-chloro-2-fluoro-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[(3-methyl-4-pyridinyl)methyl]aniline

3-chloro-2-fluoro-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[(3-methyl-4-pyridinyl)methyl]aniline (PubChem CID 156762706) has the molecular formula C30H34ClFN2O and a molecular weight of 493.07 g/mol. Its IUPAC name is 3-chloro-2-fluoro-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[(3-methyl-4-pyridinyl)methyl]aniline.

Molecular Properties

Compound Name3-chloro-2-fluoro-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[(3-methyl-4-pyridinyl)methyl]aniline
PubChem CID156762706
Molecular FormulaC30H34ClFN2O
Molecular Weight493.07 g/mol
Exact Mass492.23
IUPAC Name3-chloro-2-fluoro-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[(3-methyl-4-pyridinyl)methyl]aniline
SMILESCOc1ccc(C23CCC(CN(Cc4ccncc4C)c4cccc(Cl)c4F)(CC2)CC3)cc1C
InChIInChI=1S/C30H34ClFN2O/c1-21-17-24(7-8-27(21)35-3)30-13-10-29(11-14-30,12-15-30)20-34(19-23-9-16-33-18-22(23)2)26-6-4-5-25(31)28(26)32/h4-9,16-18H,10-15,19-20H2,1-3H3
InChIKeyYVZZZFGSEWSKAK-UHFFFAOYSA-N
XLogP7.80
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.07
LogP ≤ 57.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-chloro-2-fluoro-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[(3-methyl-4-pyridinyl)methyl]aniline with MolForge

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Related Compounds

2-Chloro-5-fluoro-4-(4-methoxyphenyl)pyridine
CID 134857345
N-[4-(4-fluorophenyl)phenyl]-4-(4-methoxyphenyl)-N-(4-pyridin-4-ylphenyl)aniline
CID 102430685
N-[4-(4-fluorophenyl)phenyl]-4-(4-methoxyphenyl)-N-(4-pyridin-3-ylphenyl)aniline
CID 102430687
1-(2-Chloro-4-pyridinyl)-2-(cyclopentylmethyl)-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-amine
CID 10454742
2-Chloro-4-(3-fluoro-4-methoxyphenyl)pyridine
CID 11514210
2-[(2-Chloropyridin-4-yl)methyl]-1,1,1-trifluoro-4-(5-fluoro-2-methoxyphenyl)-4-methylpentan-2-amine
CID 11741989
4-[3-(3-Chloro-4-fluorophenyl)-4-methoxyphenyl]pyridine
CID 15453448
N-[(2-chloro-4-pyridinyl)methyl]-N-(cyclopentylmethyl)-3-(5-fluoro-2-methoxyphenyl)-3-methylbutan-1-amine
CID 22032702
4-Chloro-1-ethyl-3-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium;fluoride
CID 23345793
4-Chloro-1-ethyl-3-(4-methoxyphenyl)-5-[3-(trifluoromethyl)phenyl]pyridin-1-ium
CID 23345794
3-Tert-butyl-5-chloro-2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)pyridine
CID 57576231
4-Tert-butyl-2-chloro-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)pyridine
CID 57576291

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-fluoro-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[(3-methyl-4-pyridinyl)methyl]aniline?
The IUPAC name of 3-chloro-2-fluoro-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[(3-methyl-4-pyridinyl)methyl]aniline (CID 156762706) is 3-chloro-2-fluoro-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[(3-methyl-4-pyridinyl)methyl]aniline.
What is the SMILES notation for 3-chloro-2-fluoro-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[(3-methyl-4-pyridinyl)methyl]aniline?
The canonical SMILES for 3-chloro-2-fluoro-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[(3-methyl-4-pyridinyl)methyl]aniline is COc1ccc(C23CCC(CN(Cc4ccncc4C)c4cccc(Cl)c4F)(CC2)CC3)cc1C.
What is the InChIKey of 3-chloro-2-fluoro-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[(3-methyl-4-pyridinyl)methyl]aniline?
The InChIKey is YVZZZFGSEWSKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClFN2O/c1-21-17-24(7-8-27(21)35-3)30-13-10-29(11-14-30,12-15-30)20-34(19-23-9-16-33-18-22(23)2)26-6-4-5-25(31)28(26)32/h4-9,16-18H,10-15,19-20H2,1-3H3.
What are the key properties of 3-chloro-2-fluoro-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[(3-methyl-4-pyridinyl)methyl]aniline?
3-chloro-2-fluoro-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[(3-methyl-4-pyridinyl)methyl]aniline has a molecular weight of 493.07 g/mol, XLogP of 7.80, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-fluoro-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[(3-methyl-4-pyridinyl)methyl]aniline is sourced from PubChem (CID 156762706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).