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

C37H35F3N6O2 — CID 11250813

IUPACbenzyl 4-[4-methyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-1-carboxylate
SMILESCc1c(C2CCN(C(=O)OCc3ccccc3)CC2)nnc(-c2cccc(C(F)(F)F)c2)c1-c1ccnc(NC(C)c2ccccc2)n1
InChIInChI=1S/C37H35F3N6O2/c1-24-32(31-16-19-41-35(43-31)42-25(2)27-12-7-4-8-13-27)34(29-14-9-15-30(22-29)37(38,39)40)45-44-33(24)28-17-20-46(21-18-28)36(47)48-23-26-10-5-3-6-11-26/h3-16,19,22,25,28H,17-18,20-21,23H2,1-2H3,(H,41,42,43)
InChIKeyHBCJAZUXFXXGFL-UHFFFAOYSA-N
MW652.72 g/mol
LogP8.62
Rot. Bonds8

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

benzyl 4-[4-methyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-1-carboxylate (PubChem CID 11250813) has the molecular formula C37H35F3N6O2 and a molecular weight of 652.72 g/mol. Its IUPAC name is benzyl 4-[4-methyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-methyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-1-carboxylate
PubChem CID11250813
Molecular FormulaC37H35F3N6O2
Molecular Weight652.72 g/mol
Exact Mass652.28
IUPAC Namebenzyl 4-[4-methyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-1-carboxylate
SMILESCc1c(C2CCN(C(=O)OCc3ccccc3)CC2)nnc(-c2cccc(C(F)(F)F)c2)c1-c1ccnc(NC(C)c2ccccc2)n1
InChIInChI=1S/C37H35F3N6O2/c1-24-32(31-16-19-41-35(43-31)42-25(2)27-12-7-4-8-13-27)34(29-14-9-15-30(22-29)37(38,39)40)45-44-33(24)28-17-20-46(21-18-28)36(47)48-23-26-10-5-3-6-11-26/h3-16,19,22,25,28H,17-18,20-21,23H2,1-2H3,(H,41,42,43)
InChIKeyHBCJAZUXFXXGFL-UHFFFAOYSA-N
XLogP8.62
TPSA93.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.72
LogP ≤ 58.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-methyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[4-methyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-1-carboxylate (CID 11250813) is benzyl 4-[4-methyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-methyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-methyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-1-carboxylate is Cc1c(C2CCN(C(=O)OCc3ccccc3)CC2)nnc(-c2cccc(C(F)(F)F)c2)c1-c1ccnc(NC(C)c2ccccc2)n1.
What is the InChIKey of benzyl 4-[4-methyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-1-carboxylate?
The InChIKey is HBCJAZUXFXXGFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H35F3N6O2/c1-24-32(31-16-19-41-35(43-31)42-25(2)27-12-7-4-8-13-27)34(29-14-9-15-30(22-29)37(38,39)40)45-44-33(24)28-17-20-46(21-18-28)36(47)48-23-26-10-5-3-6-11-26/h3-16,19,22,25,28H,17-18,20-21,23H2,1-2H3,(H,41,42,43).
What are the key properties of benzyl 4-[4-methyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-1-carboxylate?
benzyl 4-[4-methyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-1-carboxylate has a molecular weight of 652.72 g/mol, XLogP of 8.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-methyl-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-6-[3-(trifluoromethyl)phenyl]pyridazin-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 11250813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).