(1S)-N-(2-phenylethyl)-1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethanamine

C26H23F3N6O — CID 10051333

IUPAC(1S)-N-(2-phenylethyl)-1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethanamine
SMILESC[C@H](NCCc1ccccc1)c1cccc(COc2nn3c(C(F)(F)F)nnc3c3ccccc23)n1
InChIInChI=1S/C26H23F3N6O/c1-17(30-15-14-18-8-3-2-4-9-18)22-13-7-10-19(31-22)16-36-24-21-12-6-5-11-20(21)23-32-33-25(26(27,28)29)35(23)34-24/h2-13,17,30H,14-16H2,1H3/t17-/m0/s1
InChIKeyIVJMPNWKSHRNIF-KRWDZBQOSA-N
MW492.51 g/mol
LogP5.16
Rot. Bonds8

About (1S)-N-(2-phenylethyl)-1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethanamine

(1S)-N-(2-phenylethyl)-1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethanamine (PubChem CID 10051333) has the molecular formula C26H23F3N6O and a molecular weight of 492.51 g/mol. Its IUPAC name is (1S)-N-(2-phenylethyl)-1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethanamine.

Molecular Properties

Compound Name(1S)-N-(2-phenylethyl)-1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethanamine
PubChem CID10051333
Molecular FormulaC26H23F3N6O
Molecular Weight492.51 g/mol
Exact Mass492.19
IUPAC Name(1S)-N-(2-phenylethyl)-1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethanamine
SMILESC[C@H](NCCc1ccccc1)c1cccc(COc2nn3c(C(F)(F)F)nnc3c3ccccc23)n1
InChIInChI=1S/C26H23F3N6O/c1-17(30-15-14-18-8-3-2-4-9-18)22-13-7-10-19(31-22)16-36-24-21-12-6-5-11-20(21)23-32-33-25(26(27,28)29)35(23)34-24/h2-13,17,30H,14-16H2,1H3/t17-/m0/s1
InChIKeyIVJMPNWKSHRNIF-KRWDZBQOSA-N
XLogP5.16
TPSA77.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.51
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1S)-N-(2-phenylethyl)-1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-N-(2-phenylethyl)-1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethanamine?
The IUPAC name of (1S)-N-(2-phenylethyl)-1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethanamine (CID 10051333) is (1S)-N-(2-phenylethyl)-1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethanamine.
What is the SMILES notation for (1S)-N-(2-phenylethyl)-1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethanamine?
The canonical SMILES for (1S)-N-(2-phenylethyl)-1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethanamine is C[C@H](NCCc1ccccc1)c1cccc(COc2nn3c(C(F)(F)F)nnc3c3ccccc23)n1.
What is the InChIKey of (1S)-N-(2-phenylethyl)-1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethanamine?
The InChIKey is IVJMPNWKSHRNIF-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H23F3N6O/c1-17(30-15-14-18-8-3-2-4-9-18)22-13-7-10-19(31-22)16-36-24-21-12-6-5-11-20(21)23-32-33-25(26(27,28)29)35(23)34-24/h2-13,17,30H,14-16H2,1H3/t17-/m0/s1.
What are the key properties of (1S)-N-(2-phenylethyl)-1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethanamine?
(1S)-N-(2-phenylethyl)-1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethanamine has a molecular weight of 492.51 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(2-phenylethyl)-1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethanamine is sourced from PubChem (CID 10051333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).