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

C31H36ClFN2O — CID 156762705

IUPAC3-chloro-N-[(2-ethyl-4-pyridinyl)methyl]-2-fluoro-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]aniline
SMILESCCc1cc(CN(CC23CCC(c4ccc(OC)c(C)c4)(CC2)CC3)c2cccc(Cl)c2F)ccn1
InChIInChI=1S/C31H36ClFN2O/c1-4-25-19-23(10-17-34-25)20-35(27-7-5-6-26(32)29(27)33)21-30-11-14-31(15-12-30,16-13-30)24-8-9-28(36-3)22(2)18-24/h5-10,17-19H,4,11-16,20-21H2,1-3H3
InChIKeyLRYQIAIWTXOBED-UHFFFAOYSA-N
MW507.09 g/mol
LogP8.05
Rot. Bonds8

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

3-chloro-N-[(2-ethyl-4-pyridinyl)methyl]-2-fluoro-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]aniline (PubChem CID 156762705) has the molecular formula C31H36ClFN2O and a molecular weight of 507.09 g/mol. Its IUPAC name is 3-chloro-N-[(2-ethyl-4-pyridinyl)methyl]-2-fluoro-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[(2-ethyl-4-pyridinyl)methyl]-2-fluoro-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]aniline
PubChem CID156762705
Molecular FormulaC31H36ClFN2O
Molecular Weight507.09 g/mol
Exact Mass506.25
IUPAC Name3-chloro-N-[(2-ethyl-4-pyridinyl)methyl]-2-fluoro-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]aniline
SMILESCCc1cc(CN(CC23CCC(c4ccc(OC)c(C)c4)(CC2)CC3)c2cccc(Cl)c2F)ccn1
InChIInChI=1S/C31H36ClFN2O/c1-4-25-19-23(10-17-34-25)20-35(27-7-5-6-26(32)29(27)33)21-30-11-14-31(15-12-30,16-13-30)24-8-9-28(36-3)22(2)18-24/h5-10,17-19H,4,11-16,20-21H2,1-3H3
InChIKeyLRYQIAIWTXOBED-UHFFFAOYSA-N
XLogP8.05
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.09
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-chloro-N-[(2-ethyl-4-pyridinyl)methyl]-2-fluoro-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]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
2-Chloro-4-(3-fluoro-4-methoxyphenyl)pyridine
CID 11514210
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
5-Chloro-3-(3-fluoro-4-methoxyphenyl)quinoline
CID 54460897
7-Chloro-3-(3-fluoro-4-methoxyphenyl)quinoline
CID 54513475
4-Tert-butyl-5-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)-2-methylpyridine
CID 57576197
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
5-(3'-Chloro-2-fluoro-6-methoxy-biphenyl-3-ylmethyl)-2-fluoro-pyridine
CID 57703711

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2-ethyl-4-pyridinyl)methyl]-2-fluoro-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]aniline?
The IUPAC name of 3-chloro-N-[(2-ethyl-4-pyridinyl)methyl]-2-fluoro-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]aniline (CID 156762705) is 3-chloro-N-[(2-ethyl-4-pyridinyl)methyl]-2-fluoro-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]aniline.
What is the SMILES notation for 3-chloro-N-[(2-ethyl-4-pyridinyl)methyl]-2-fluoro-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]aniline?
The canonical SMILES for 3-chloro-N-[(2-ethyl-4-pyridinyl)methyl]-2-fluoro-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]aniline is CCc1cc(CN(CC23CCC(c4ccc(OC)c(C)c4)(CC2)CC3)c2cccc(Cl)c2F)ccn1.
What is the InChIKey of 3-chloro-N-[(2-ethyl-4-pyridinyl)methyl]-2-fluoro-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]aniline?
The InChIKey is LRYQIAIWTXOBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClFN2O/c1-4-25-19-23(10-17-34-25)20-35(27-7-5-6-26(32)29(27)33)21-30-11-14-31(15-12-30,16-13-30)24-8-9-28(36-3)22(2)18-24/h5-10,17-19H,4,11-16,20-21H2,1-3H3.
What are the key properties of 3-chloro-N-[(2-ethyl-4-pyridinyl)methyl]-2-fluoro-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]aniline?
3-chloro-N-[(2-ethyl-4-pyridinyl)methyl]-2-fluoro-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]aniline has a molecular weight of 507.09 g/mol, XLogP of 8.05, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2-ethyl-4-pyridinyl)methyl]-2-fluoro-N-[[4-(4-methoxy-3-methylphenyl)-1-bicyclo[2.2.2]octanyl]methyl]aniline is sourced from PubChem (CID 156762705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).