tert-butyl N-(2-phenylethyl)-N-[1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethyl]carbamate

C31H31F3N6O3 — CID 69475586

IUPACtert-butyl N-(2-phenylethyl)-N-[1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethyl]carbamate
SMILESCC(c1cccc(COc2nn3c(C(F)(F)F)nnc3c3ccccc23)n1)N(CCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C31H31F3N6O3/c1-20(39(29(41)43-30(2,3)4)18-17-21-11-6-5-7-12-21)25-16-10-13-22(35-25)19-42-27-24-15-9-8-14-23(24)26-36-37-28(31(32,33)34)40(26)38-27/h5-16,20H,17-19H2,1-4H3
InChIKeyGJNJMTRMEJGEFX-UHFFFAOYSA-N
MW592.62 g/mol
LogP6.81
Rot. Bonds8

About tert-butyl N-(2-phenylethyl)-N-[1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethyl]carbamate

tert-butyl N-(2-phenylethyl)-N-[1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethyl]carbamate (PubChem CID 69475586) has the molecular formula C31H31F3N6O3 and a molecular weight of 592.62 g/mol. Its IUPAC name is tert-butyl N-(2-phenylethyl)-N-[1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-phenylethyl)-N-[1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethyl]carbamate
PubChem CID69475586
Molecular FormulaC31H31F3N6O3
Molecular Weight592.62 g/mol
Exact Mass592.24
IUPAC Nametert-butyl N-(2-phenylethyl)-N-[1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethyl]carbamate
SMILESCC(c1cccc(COc2nn3c(C(F)(F)F)nnc3c3ccccc23)n1)N(CCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C31H31F3N6O3/c1-20(39(29(41)43-30(2,3)4)18-17-21-11-6-5-7-12-21)25-16-10-13-22(35-25)19-42-27-24-15-9-8-14-23(24)26-36-37-28(31(32,33)34)40(26)38-27/h5-16,20H,17-19H2,1-4H3
InChIKeyGJNJMTRMEJGEFX-UHFFFAOYSA-N
XLogP6.81
TPSA94.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.62
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-phenylethyl)-N-[1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-(2-phenylethyl)-N-[1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethyl]carbamate (CID 69475586) is tert-butyl N-(2-phenylethyl)-N-[1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-(2-phenylethyl)-N-[1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-(2-phenylethyl)-N-[1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethyl]carbamate is CC(c1cccc(COc2nn3c(C(F)(F)F)nnc3c3ccccc23)n1)N(CCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-phenylethyl)-N-[1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethyl]carbamate?
The InChIKey is GJNJMTRMEJGEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31F3N6O3/c1-20(39(29(41)43-30(2,3)4)18-17-21-11-6-5-7-12-21)25-16-10-13-22(35-25)19-42-27-24-15-9-8-14-23(24)26-36-37-28(31(32,33)34)40(26)38-27/h5-16,20H,17-19H2,1-4H3.
What are the key properties of tert-butyl N-(2-phenylethyl)-N-[1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethyl]carbamate?
tert-butyl N-(2-phenylethyl)-N-[1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethyl]carbamate has a molecular weight of 592.62 g/mol, XLogP of 6.81, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-phenylethyl)-N-[1-[6-[[3-(trifluoromethyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]oxymethyl]-2-pyridinyl]ethyl]carbamate is sourced from PubChem (CID 69475586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).