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

C35H33F3N6O3 — CID 67599131

IUPACbenzyl 2-(1H-imidazol-2-yl)-2-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESCOc1ccc(CNc2nccc(C3(c4ncc[nH]4)CC(c4cccc(C(F)(F)F)c4)CCN3C(=O)OCc3ccccc3)n2)cc1
InChIInChI=1S/C35H33F3N6O3/c1-46-29-12-10-24(11-13-29)22-42-32-41-16-14-30(43-32)34(31-39-17-18-40-31)21-27(26-8-5-9-28(20-26)35(36,37)38)15-19-44(34)33(45)47-23-25-6-3-2-4-7-25/h2-14,16-18,20,27H,15,19,21-23H2,1H3,(H,39,40)(H,41,42,43)
InChIKeyAIQHKADYQGOHQG-UHFFFAOYSA-N
MW642.68 g/mol
LogP7.30
Rot. Bonds9

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

benzyl 2-(1H-imidazol-2-yl)-2-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate (PubChem CID 67599131) has the molecular formula C35H33F3N6O3 and a molecular weight of 642.68 g/mol. Its IUPAC name is benzyl 2-(1H-imidazol-2-yl)-2-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(1H-imidazol-2-yl)-2-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
PubChem CID67599131
Molecular FormulaC35H33F3N6O3
Molecular Weight642.68 g/mol
Exact Mass642.26
IUPAC Namebenzyl 2-(1H-imidazol-2-yl)-2-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESCOc1ccc(CNc2nccc(C3(c4ncc[nH]4)CC(c4cccc(C(F)(F)F)c4)CCN3C(=O)OCc3ccccc3)n2)cc1
InChIInChI=1S/C35H33F3N6O3/c1-46-29-12-10-24(11-13-29)22-42-32-41-16-14-30(43-32)34(31-39-17-18-40-31)21-27(26-8-5-9-28(20-26)35(36,37)38)15-19-44(34)33(45)47-23-25-6-3-2-4-7-25/h2-14,16-18,20,27H,15,19,21-23H2,1H3,(H,39,40)(H,41,42,43)
InChIKeyAIQHKADYQGOHQG-UHFFFAOYSA-N
XLogP7.30
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 ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-(1H-imidazol-2-yl)-2-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 2-(1H-imidazol-2-yl)-2-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate (CID 67599131) is benzyl 2-(1H-imidazol-2-yl)-2-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 2-(1H-imidazol-2-yl)-2-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 2-(1H-imidazol-2-yl)-2-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate is COc1ccc(CNc2nccc(C3(c4ncc[nH]4)CC(c4cccc(C(F)(F)F)c4)CCN3C(=O)OCc3ccccc3)n2)cc1.
What is the InChIKey of benzyl 2-(1H-imidazol-2-yl)-2-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The InChIKey is AIQHKADYQGOHQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F3N6O3/c1-46-29-12-10-24(11-13-29)22-42-32-41-16-14-30(43-32)34(31-39-17-18-40-31)21-27(26-8-5-9-28(20-26)35(36,37)38)15-19-44(34)33(45)47-23-25-6-3-2-4-7-25/h2-14,16-18,20,27H,15,19,21-23H2,1H3,(H,39,40)(H,41,42,43).
What are the key properties of benzyl 2-(1H-imidazol-2-yl)-2-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
benzyl 2-(1H-imidazol-2-yl)-2-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate has a molecular weight of 642.68 g/mol, XLogP of 7.30, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(1H-imidazol-2-yl)-2-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 67599131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).