N-[[6-methoxy-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-pyridinyl]methyl]-1-phenylethanamine

C22H22F3N3O2 — CID 75112464

IUPACN-[[6-methoxy-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-pyridinyl]methyl]-1-phenylethanamine
SMILESCOc1ncc(CNC(C)c2ccccc2)cc1-c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C22H22F3N3O2/c1-15(17-6-4-3-5-7-17)26-11-16-10-19(21(29-2)28-12-16)18-8-9-20(27-13-18)30-14-22(23,24)25/h3-10,12-13,15,26H,11,14H2,1-2H3
InChIKeyJQMKFYAIHGSBDG-UHFFFAOYSA-N
MW417.43 g/mol
LogP4.94
Rot. Bonds8

About N-[[6-methoxy-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-pyridinyl]methyl]-1-phenylethanamine

N-[[6-methoxy-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-pyridinyl]methyl]-1-phenylethanamine (PubChem CID 75112464) has the molecular formula C22H22F3N3O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is N-[[6-methoxy-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-pyridinyl]methyl]-1-phenylethanamine.

Molecular Properties

Compound NameN-[[6-methoxy-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-pyridinyl]methyl]-1-phenylethanamine
PubChem CID75112464
Molecular FormulaC22H22F3N3O2
Molecular Weight417.43 g/mol
Exact Mass417.17
IUPAC NameN-[[6-methoxy-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-pyridinyl]methyl]-1-phenylethanamine
SMILESCOc1ncc(CNC(C)c2ccccc2)cc1-c1ccc(OCC(F)(F)F)nc1
InChIInChI=1S/C22H22F3N3O2/c1-15(17-6-4-3-5-7-17)26-11-16-10-19(21(29-2)28-12-16)18-8-9-20(27-13-18)30-14-22(23,24)25/h3-10,12-13,15,26H,11,14H2,1-2H3
InChIKeyJQMKFYAIHGSBDG-UHFFFAOYSA-N
XLogP4.94
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[6-methoxy-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-pyridinyl]methyl]-1-phenylethanamine?
The IUPAC name of N-[[6-methoxy-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-pyridinyl]methyl]-1-phenylethanamine (CID 75112464) is N-[[6-methoxy-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-pyridinyl]methyl]-1-phenylethanamine.
What is the SMILES notation for N-[[6-methoxy-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-pyridinyl]methyl]-1-phenylethanamine?
The canonical SMILES for N-[[6-methoxy-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-pyridinyl]methyl]-1-phenylethanamine is COc1ncc(CNC(C)c2ccccc2)cc1-c1ccc(OCC(F)(F)F)nc1.
What is the InChIKey of N-[[6-methoxy-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-pyridinyl]methyl]-1-phenylethanamine?
The InChIKey is JQMKFYAIHGSBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N3O2/c1-15(17-6-4-3-5-7-17)26-11-16-10-19(21(29-2)28-12-16)18-8-9-20(27-13-18)30-14-22(23,24)25/h3-10,12-13,15,26H,11,14H2,1-2H3.
What are the key properties of N-[[6-methoxy-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-pyridinyl]methyl]-1-phenylethanamine?
N-[[6-methoxy-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-pyridinyl]methyl]-1-phenylethanamine has a molecular weight of 417.43 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-methoxy-5-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]-3-pyridinyl]methyl]-1-phenylethanamine is sourced from PubChem (CID 75112464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).