N-[(6-chloro-3-pyridinyl)methyl]-1-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methanamine

C22H20ClF3N2O2 — CID 78895049

IUPACN-[(6-chloro-3-pyridinyl)methyl]-1-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methanamine
SMILESCOc1cc(CNCc2ccc(Cl)nc2)ccc1OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H20ClF3N2O2/c1-29-20-10-15(11-27-12-17-6-8-21(23)28-13-17)5-7-19(20)30-14-16-3-2-4-18(9-16)22(24,25)26/h2-10,13,27H,11-12,14H2,1H3
InChIKeyQBHVEZZBOAPLEI-UHFFFAOYSA-N
MW436.86 g/mol
LogP5.63
Rot. Bonds8

About N-[(6-chloro-3-pyridinyl)methyl]-1-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methanamine

N-[(6-chloro-3-pyridinyl)methyl]-1-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methanamine (PubChem CID 78895049) has the molecular formula C22H20ClF3N2O2 and a molecular weight of 436.86 g/mol. Its IUPAC name is N-[(6-chloro-3-pyridinyl)methyl]-1-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methanamine.

Molecular Properties

Compound NameN-[(6-chloro-3-pyridinyl)methyl]-1-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methanamine
PubChem CID78895049
Molecular FormulaC22H20ClF3N2O2
Molecular Weight436.86 g/mol
Exact Mass436.12
IUPAC NameN-[(6-chloro-3-pyridinyl)methyl]-1-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methanamine
SMILESCOc1cc(CNCc2ccc(Cl)nc2)ccc1OCc1cccc(C(F)(F)F)c1
InChIInChI=1S/C22H20ClF3N2O2/c1-29-20-10-15(11-27-12-17-6-8-21(23)28-13-17)5-7-19(20)30-14-16-3-2-4-18(9-16)22(24,25)26/h2-10,13,27H,11-12,14H2,1H3
InChIKeyQBHVEZZBOAPLEI-UHFFFAOYSA-N
XLogP5.63
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.86
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-[(6-chloro-3-pyridinyl)methyl]-1-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methanamine with MolForge

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Related Compounds

N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine
CID 4719560
2-methoxy-4-methyl-1-[[3-(trifluoromethyl)phenyl]methoxy]benzene
CID 112788028
2-chloro-5-[(4-ethyl-2-methoxyphenoxy)methyl]pyridine
CID 103866434
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]prop-2-en-1-amine;hydrochloride
CID 17294027
N'-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-N-methylpropane-1,3-diamine
CID 4719927
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-fluorophenyl)ethanamine;hydrochloride
CID 11948806
1-[[4-methoxy-3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methyl]-2-phenylhydrazine
CID 169386023
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-methoxyphenyl]methyl]hexan-1-amine;hydrochloride
CID 17293943
1-[3-(trifluoromethyl)phenyl]-N-[(2,4,5-trimethoxyphenyl)methyl]methanamine
CID 134015070
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-1-(4-methoxyphenyl)methanamine
CID 17055903
1-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-N-(pyridin-3-ylmethyl)methanamine
CID 2997353
N-[[4-[(6-chloro-3-pyridinyl)methoxy]-3-ethoxyphenyl]methyl]-2-(3,4-dimethoxyphenyl)ethanamine;dihydrochloride
CID 17055824

Frequently Asked Questions

What is the IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-1-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methanamine?
The IUPAC name of N-[(6-chloro-3-pyridinyl)methyl]-1-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methanamine (CID 78895049) is N-[(6-chloro-3-pyridinyl)methyl]-1-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methanamine.
What is the SMILES notation for N-[(6-chloro-3-pyridinyl)methyl]-1-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methanamine?
The canonical SMILES for N-[(6-chloro-3-pyridinyl)methyl]-1-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methanamine is COc1cc(CNCc2ccc(Cl)nc2)ccc1OCc1cccc(C(F)(F)F)c1.
What is the InChIKey of N-[(6-chloro-3-pyridinyl)methyl]-1-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methanamine?
The InChIKey is QBHVEZZBOAPLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N2O2/c1-29-20-10-15(11-27-12-17-6-8-21(23)28-13-17)5-7-19(20)30-14-16-3-2-4-18(9-16)22(24,25)26/h2-10,13,27H,11-12,14H2,1H3.
What are the key properties of N-[(6-chloro-3-pyridinyl)methyl]-1-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methanamine?
N-[(6-chloro-3-pyridinyl)methyl]-1-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methanamine has a molecular weight of 436.86 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-chloro-3-pyridinyl)methyl]-1-[3-methoxy-4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]methanamine is sourced from PubChem (CID 78895049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).