benzyl 2-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-2-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate

C35H33F3N6O3 — CID 67599133

IUPACbenzyl 2-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-2-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
SMILESCOc1ccc(CNc2nccc(C3(c4ncc(-c5cccc(C(F)(F)F)c5)[nH]4)CCCCN3C(=O)OCc3ccccc3)n2)cc1
InChIInChI=1S/C35H33F3N6O3/c1-46-28-14-12-24(13-15-28)21-41-32-39-18-16-30(43-32)34(17-5-6-19-44(34)33(45)47-23-25-8-3-2-4-9-25)31-40-22-29(42-31)26-10-7-11-27(20-26)35(36,37)38/h2-4,7-16,18,20,22H,5-6,17,19,21,23H2,1H3,(H,40,42)(H,39,41,43)
InChIKeyKRAWSAWEASRARK-UHFFFAOYSA-N
MW642.68 g/mol
LogP7.57
Rot. Bonds9

About benzyl 2-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-2-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate

benzyl 2-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-2-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate (PubChem CID 67599133) has the molecular formula C35H33F3N6O3 and a molecular weight of 642.68 g/mol. Its IUPAC name is benzyl 2-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-2-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-2-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
PubChem CID67599133
Molecular FormulaC35H33F3N6O3
Molecular Weight642.68 g/mol
Exact Mass642.26
IUPAC Namebenzyl 2-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-2-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
SMILESCOc1ccc(CNc2nccc(C3(c4ncc(-c5cccc(C(F)(F)F)c5)[nH]4)CCCCN3C(=O)OCc3ccccc3)n2)cc1
InChIInChI=1S/C35H33F3N6O3/c1-46-28-14-12-24(13-15-28)21-41-32-39-18-16-30(43-32)34(17-5-6-19-44(34)33(45)47-23-25-8-3-2-4-9-25)31-40-22-29(42-31)26-10-7-11-27(20-26)35(36,37)38/h2-4,7-16,18,20,22H,5-6,17,19,21,23H2,1H3,(H,40,42)(H,39,41,43)
InChIKeyKRAWSAWEASRARK-UHFFFAOYSA-N
XLogP7.57
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.68
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-2-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 2-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-2-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate (CID 67599133) is benzyl 2-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-2-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-2-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 2-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-2-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate is COc1ccc(CNc2nccc(C3(c4ncc(-c5cccc(C(F)(F)F)c5)[nH]4)CCCCN3C(=O)OCc3ccccc3)n2)cc1.
What is the InChIKey of benzyl 2-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-2-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate?
The InChIKey is KRAWSAWEASRARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F3N6O3/c1-46-28-14-12-24(13-15-28)21-41-32-39-18-16-30(43-32)34(17-5-6-19-44(34)33(45)47-23-25-8-3-2-4-9-25)31-40-22-29(42-31)26-10-7-11-27(20-26)35(36,37)38/h2-4,7-16,18,20,22H,5-6,17,19,21,23H2,1H3,(H,40,42)(H,39,41,43).
What are the key properties of benzyl 2-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-2-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate?
benzyl 2-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-2-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 642.68 g/mol, XLogP of 7.57, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-2-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67599133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).