2-[[1-(4-chlorophenyl)-3-methoxypropyl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile

C17H15ClF3N3O — CID 133361389

IUPAC2-[[1-(4-chlorophenyl)-3-methoxypropyl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCOCCC(Nc1nc(C(F)(F)F)ccc1C#N)c1ccc(Cl)cc1
InChIInChI=1S/C17H15ClF3N3O/c1-25-9-8-14(11-2-5-13(18)6-3-11)23-16-12(10-22)4-7-15(24-16)17(19,20)21/h2-7,14H,8-9H2,1H3,(H,23,24)
InChIKeyZAEIWNGFXASEHO-UHFFFAOYSA-N
MW369.77 g/mol
LogP4.82
Rot. Bonds6

About 2-[[1-(4-chlorophenyl)-3-methoxypropyl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile

2-[[1-(4-chlorophenyl)-3-methoxypropyl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 133361389) has the molecular formula C17H15ClF3N3O and a molecular weight of 369.77 g/mol. Its IUPAC name is 2-[[1-(4-chlorophenyl)-3-methoxypropyl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[1-(4-chlorophenyl)-3-methoxypropyl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID133361389
Molecular FormulaC17H15ClF3N3O
Molecular Weight369.77 g/mol
Exact Mass369.09
IUPAC Name2-[[1-(4-chlorophenyl)-3-methoxypropyl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCOCCC(Nc1nc(C(F)(F)F)ccc1C#N)c1ccc(Cl)cc1
InChIInChI=1S/C17H15ClF3N3O/c1-25-9-8-14(11-2-5-13(18)6-3-11)23-16-12(10-22)4-7-15(24-16)17(19,20)21/h2-7,14H,8-9H2,1H3,(H,23,24)
InChIKeyZAEIWNGFXASEHO-UHFFFAOYSA-N
XLogP4.82
TPSA57.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.77
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-chlorophenyl)-3-methoxypropyl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[[1-(4-chlorophenyl)-3-methoxypropyl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile (CID 133361389) is 2-[[1-(4-chlorophenyl)-3-methoxypropyl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[[1-(4-chlorophenyl)-3-methoxypropyl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[[1-(4-chlorophenyl)-3-methoxypropyl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile is COCCC(Nc1nc(C(F)(F)F)ccc1C#N)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[1-(4-chlorophenyl)-3-methoxypropyl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is ZAEIWNGFXASEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClF3N3O/c1-25-9-8-14(11-2-5-13(18)6-3-11)23-16-12(10-22)4-7-15(24-16)17(19,20)21/h2-7,14H,8-9H2,1H3,(H,23,24).
What are the key properties of 2-[[1-(4-chlorophenyl)-3-methoxypropyl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile?
2-[[1-(4-chlorophenyl)-3-methoxypropyl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 369.77 g/mol, XLogP of 4.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-chlorophenyl)-3-methoxypropyl]amino]-6-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 133361389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).