2-[(4-methoxyphenyl)methyl-(2-pyridin-2-ylethyl)amino]-6-(trifluoromethyl)pyridine-3-carbonitrile

C22H19F3N4O — CID 100642351

IUPAC2-[(4-methoxyphenyl)methyl-(2-pyridin-2-ylethyl)amino]-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCOc1ccc(CN(CCc2ccccn2)c2nc(C(F)(F)F)ccc2C#N)cc1
InChIInChI=1S/C22H19F3N4O/c1-30-19-8-5-16(6-9-19)15-29(13-11-18-4-2-3-12-27-18)21-17(14-26)7-10-20(28-21)22(23,24)25/h2-10,12H,11,13,15H2,1H3
InChIKeyZQKSEOYLBFJGST-UHFFFAOYSA-N
MW412.42 g/mol
LogP4.62
Rot. Bonds7

About 2-[(4-methoxyphenyl)methyl-(2-pyridin-2-ylethyl)amino]-6-(trifluoromethyl)pyridine-3-carbonitrile

2-[(4-methoxyphenyl)methyl-(2-pyridin-2-ylethyl)amino]-6-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 100642351) has the molecular formula C22H19F3N4O and a molecular weight of 412.42 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl-(2-pyridin-2-ylethyl)amino]-6-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(4-methoxyphenyl)methyl-(2-pyridin-2-ylethyl)amino]-6-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID100642351
Molecular FormulaC22H19F3N4O
Molecular Weight412.42 g/mol
Exact Mass412.15
IUPAC Name2-[(4-methoxyphenyl)methyl-(2-pyridin-2-ylethyl)amino]-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCOc1ccc(CN(CCc2ccccn2)c2nc(C(F)(F)F)ccc2C#N)cc1
InChIInChI=1S/C22H19F3N4O/c1-30-19-8-5-16(6-9-19)15-29(13-11-18-4-2-3-12-27-18)21-17(14-26)7-10-20(28-21)22(23,24)25/h2-10,12H,11,13,15H2,1H3
InChIKeyZQKSEOYLBFJGST-UHFFFAOYSA-N
XLogP4.62
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl-(2-pyridin-2-ylethyl)amino]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[(4-methoxyphenyl)methyl-(2-pyridin-2-ylethyl)amino]-6-(trifluoromethyl)pyridine-3-carbonitrile (CID 100642351) is 2-[(4-methoxyphenyl)methyl-(2-pyridin-2-ylethyl)amino]-6-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(4-methoxyphenyl)methyl-(2-pyridin-2-ylethyl)amino]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[(4-methoxyphenyl)methyl-(2-pyridin-2-ylethyl)amino]-6-(trifluoromethyl)pyridine-3-carbonitrile is COc1ccc(CN(CCc2ccccn2)c2nc(C(F)(F)F)ccc2C#N)cc1.
What is the InChIKey of 2-[(4-methoxyphenyl)methyl-(2-pyridin-2-ylethyl)amino]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is ZQKSEOYLBFJGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O/c1-30-19-8-5-16(6-9-19)15-29(13-11-18-4-2-3-12-27-18)21-17(14-26)7-10-20(28-21)22(23,24)25/h2-10,12H,11,13,15H2,1H3.
What are the key properties of 2-[(4-methoxyphenyl)methyl-(2-pyridin-2-ylethyl)amino]-6-(trifluoromethyl)pyridine-3-carbonitrile?
2-[(4-methoxyphenyl)methyl-(2-pyridin-2-ylethyl)amino]-6-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 412.42 g/mol, XLogP of 4.62, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxyphenyl)methyl-(2-pyridin-2-ylethyl)amino]-6-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 100642351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).