1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine;hydrochloride

C22H22ClF3N2O3 — CID 47030431

IUPAC1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine;hydrochloride
SMILESCOc1cc(CNCc2ccccc2OC(F)(F)F)ccc1OCc1ccncc1.Cl
InChIInChI=1S/C22H21F3N2O3.ClH/c1-28-21-12-17(6-7-20(21)29-15-16-8-10-26-11-9-16)13-27-14-18-4-2-3-5-19(18)30-22(23,24)25;/h2-12,27H,13-15H2,1H3;1H
InChIKeyHSWRAWSHMUCVOI-UHFFFAOYSA-N
MW454.88 g/mol
LogP5.28
Rot. Bonds9

About 1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine;hydrochloride

1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine;hydrochloride (PubChem CID 47030431) has the molecular formula C22H22ClF3N2O3 and a molecular weight of 454.88 g/mol. Its IUPAC name is 1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine;hydrochloride.

Molecular Properties

Compound Name1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine;hydrochloride
PubChem CID47030431
Molecular FormulaC22H22ClF3N2O3
Molecular Weight454.88 g/mol
Exact Mass454.13
IUPAC Name1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine;hydrochloride
SMILESCOc1cc(CNCc2ccccc2OC(F)(F)F)ccc1OCc1ccncc1.Cl
InChIInChI=1S/C22H21F3N2O3.ClH/c1-28-21-12-17(6-7-20(21)29-15-16-8-10-26-11-9-16)13-27-14-18-4-2-3-5-19(18)30-22(23,24)25;/h2-12,27H,13-15H2,1H3;1H
InChIKeyHSWRAWSHMUCVOI-UHFFFAOYSA-N
XLogP5.28
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.88
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine;hydrochloride with MolForge

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Related Compounds

N-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-pyridin-4-ylmethanamine
CID 3162172
1-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-N-[(2-methoxyphenyl)methyl]methanamine
CID 17208030
1-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]-N-[(2-methoxyphenyl)methyl]methanamine
CID 17208191
1-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-N-(pyridin-2-ylmethyl)methanamine
CID 4720336
1-(4-fluorophenyl)-N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]methanamine;hydrochloride
CID 17292737
N-[[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]-1-pyridin-4-ylmethanamine
CID 3162182
N-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]propan-2-amine
CID 43275392
N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]-1-pyridin-4-ylmethanamine
CID 4718122
1-[2-(trifluoromethoxy)phenyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine
CID 112803590
N-[(2-chloro-4,5-dimethoxyphenyl)methyl]-1-(3-methoxy-4-phenylmethoxyphenyl)methanamine
CID 54855533
1-[3-ethoxy-4-(2,2,2-trifluoroethoxy)phenyl]-N-[(2-methoxyphenyl)methyl]methanamine
CID 119106543
2-[2-methoxy-4-[[(2-methoxyphenyl)methylamino]methyl]phenoxy]ethanol
CID 17208366

Frequently Asked Questions

What is the IUPAC name of 1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine;hydrochloride?
The IUPAC name of 1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine;hydrochloride (CID 47030431) is 1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine;hydrochloride.
What is the SMILES notation for 1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine;hydrochloride?
The canonical SMILES for 1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine;hydrochloride is COc1cc(CNCc2ccccc2OC(F)(F)F)ccc1OCc1ccncc1.Cl.
What is the InChIKey of 1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine;hydrochloride?
The InChIKey is HSWRAWSHMUCVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N2O3.ClH/c1-28-21-12-17(6-7-20(21)29-15-16-8-10-26-11-9-16)13-27-14-18-4-2-3-5-19(18)30-22(23,24)25;/h2-12,27H,13-15H2,1H3;1H.
What are the key properties of 1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine;hydrochloride?
1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine;hydrochloride has a molecular weight of 454.88 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]-N-[[2-(trifluoromethoxy)phenyl]methyl]methanamine;hydrochloride is sourced from PubChem (CID 47030431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).