benzyl 4-[6-[2-(1-phenylethylamino)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-1-carboxylate

C36H33F3N6O2 — CID 18317240

IUPACbenzyl 4-[6-[2-(1-phenylethylamino)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-1-carboxylate
SMILESCC(Nc1nccc(-c2nnc(C3CCN(C(=O)OCc4ccccc4)CC3)cc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/C36H33F3N6O2/c1-24(26-11-6-3-7-12-26)41-34-40-18-15-31(42-34)33-30(28-13-8-14-29(21-28)36(37,38)39)22-32(43-44-33)27-16-19-45(20-17-27)35(46)47-23-25-9-4-2-5-10-25/h2-15,18,21-22,24,27H,16-17,19-20,23H2,1H3,(H,40,41,42)
InChIKeyAIXBEIQHAAMTKT-UHFFFAOYSA-N
MW638.69 g/mol
LogP8.31
Rot. Bonds8

About benzyl 4-[6-[2-(1-phenylethylamino)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-1-carboxylate

benzyl 4-[6-[2-(1-phenylethylamino)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-1-carboxylate (PubChem CID 18317240) has the molecular formula C36H33F3N6O2 and a molecular weight of 638.69 g/mol. Its IUPAC name is benzyl 4-[6-[2-(1-phenylethylamino)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[6-[2-(1-phenylethylamino)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-1-carboxylate
PubChem CID18317240
Molecular FormulaC36H33F3N6O2
Molecular Weight638.69 g/mol
Exact Mass638.26
IUPAC Namebenzyl 4-[6-[2-(1-phenylethylamino)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-1-carboxylate
SMILESCC(Nc1nccc(-c2nnc(C3CCN(C(=O)OCc4ccccc4)CC3)cc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1
InChIInChI=1S/C36H33F3N6O2/c1-24(26-11-6-3-7-12-26)41-34-40-18-15-31(42-34)33-30(28-13-8-14-29(21-28)36(37,38)39)22-32(43-44-33)27-16-19-45(20-17-27)35(46)47-23-25-9-4-2-5-10-25/h2-15,18,21-22,24,27H,16-17,19-20,23H2,1H3,(H,40,41,42)
InChIKeyAIXBEIQHAAMTKT-UHFFFAOYSA-N
XLogP8.31
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.69
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[6-[2-(1-phenylethylamino)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[6-[2-(1-phenylethylamino)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-1-carboxylate (CID 18317240) is benzyl 4-[6-[2-(1-phenylethylamino)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[6-[2-(1-phenylethylamino)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[6-[2-(1-phenylethylamino)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-1-carboxylate is CC(Nc1nccc(-c2nnc(C3CCN(C(=O)OCc4ccccc4)CC3)cc2-c2cccc(C(F)(F)F)c2)n1)c1ccccc1.
What is the InChIKey of benzyl 4-[6-[2-(1-phenylethylamino)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-1-carboxylate?
The InChIKey is AIXBEIQHAAMTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33F3N6O2/c1-24(26-11-6-3-7-12-26)41-34-40-18-15-31(42-34)33-30(28-13-8-14-29(21-28)36(37,38)39)22-32(43-44-33)27-16-19-45(20-17-27)35(46)47-23-25-9-4-2-5-10-25/h2-15,18,21-22,24,27H,16-17,19-20,23H2,1H3,(H,40,41,42).
What are the key properties of benzyl 4-[6-[2-(1-phenylethylamino)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-1-carboxylate?
benzyl 4-[6-[2-(1-phenylethylamino)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-1-carboxylate has a molecular weight of 638.69 g/mol, XLogP of 8.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[6-[2-(1-phenylethylamino)pyrimidin-4-yl]-5-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 18317240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).