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

C35H33F3N6O3 — CID 67599129

IUPACbenzyl 2-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-4-[1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate
SMILESCOc1ccc(CNc2nccc(C3CC(c4nccn4-c4cccc(C(F)(F)F)c4)CCN3C(=O)OCc3ccccc3)n2)cc1
InChIInChI=1S/C35H33F3N6O3/c1-46-29-12-10-24(11-13-29)22-41-33-40-16-14-30(42-33)31-20-26(15-18-44(31)34(45)47-23-25-6-3-2-4-7-25)32-39-17-19-43(32)28-9-5-8-27(21-28)35(36,37)38/h2-14,16-17,19,21,26,31H,15,18,20,22-23H2,1H3,(H,40,41,42)
InChIKeyXJHMFLOBTXBTNQ-UHFFFAOYSA-N
MW642.68 g/mol
LogP7.56
Rot. Bonds9

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

benzyl 2-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-4-[1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate (PubChem CID 67599129) 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]-4-[1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-4-[1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate
PubChem CID67599129
Molecular FormulaC35H33F3N6O3
Molecular Weight642.68 g/mol
Exact Mass642.26
IUPAC Namebenzyl 2-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-4-[1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate
SMILESCOc1ccc(CNc2nccc(C3CC(c4nccn4-c4cccc(C(F)(F)F)c4)CCN3C(=O)OCc3ccccc3)n2)cc1
InChIInChI=1S/C35H33F3N6O3/c1-46-29-12-10-24(11-13-29)22-41-33-40-16-14-30(42-33)31-20-26(15-18-44(31)34(45)47-23-25-6-3-2-4-7-25)32-39-17-19-43(32)28-9-5-8-27(21-28)35(36,37)38/h2-14,16-17,19,21,26,31H,15,18,20,22-23H2,1H3,(H,40,41,42)
InChIKeyXJHMFLOBTXBTNQ-UHFFFAOYSA-N
XLogP7.56
TPSA94.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.68
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-4-[1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 2-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-4-[1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate (CID 67599129) is benzyl 2-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-4-[1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-4-[1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 2-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-4-[1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate is COc1ccc(CNc2nccc(C3CC(c4nccn4-c4cccc(C(F)(F)F)c4)CCN3C(=O)OCc3ccccc3)n2)cc1.
What is the InChIKey of benzyl 2-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-4-[1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate?
The InChIKey is XJHMFLOBTXBTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F3N6O3/c1-46-29-12-10-24(11-13-29)22-41-33-40-16-14-30(42-33)31-20-26(15-18-44(31)34(45)47-23-25-6-3-2-4-7-25)32-39-17-19-43(32)28-9-5-8-27(21-28)35(36,37)38/h2-14,16-17,19,21,26,31H,15,18,20,22-23H2,1H3,(H,40,41,42).
What are the key properties of benzyl 2-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-4-[1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate?
benzyl 2-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-4-[1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 642.68 g/mol, XLogP of 7.56, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-4-[1-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67599129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).