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

C35H33F3N6O3 — CID 67599132

IUPACbenzyl 2-(1H-imidazol-2-yl)-2-[(4-methoxyphenyl)methylamino]-3-pyrimidin-4-yl-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESCOc1ccc(CNC2(c3ncc[nH]3)C(c3ccncn3)C(c3cccc(C(F)(F)F)c3)CCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C35H33F3N6O3/c1-46-28-12-10-24(11-13-28)21-43-34(32-40-17-18-41-32)31(30-14-16-39-23-42-30)29(26-8-5-9-27(20-26)35(36,37)38)15-19-44(34)33(45)47-22-25-6-3-2-4-7-25/h2-14,16-18,20,23,29,31,43H,15,19,21-22H2,1H3,(H,40,41)
InChIKeyIDOIHRVMOZBAIM-UHFFFAOYSA-N
MW642.68 g/mol
LogP6.78
Rot. Bonds9

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

benzyl 2-(1H-imidazol-2-yl)-2-[(4-methoxyphenyl)methylamino]-3-pyrimidin-4-yl-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate (PubChem CID 67599132) 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-[(4-methoxyphenyl)methylamino]-3-pyrimidin-4-yl-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(1H-imidazol-2-yl)-2-[(4-methoxyphenyl)methylamino]-3-pyrimidin-4-yl-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
PubChem CID67599132
Molecular FormulaC35H33F3N6O3
Molecular Weight642.68 g/mol
Exact Mass642.26
IUPAC Namebenzyl 2-(1H-imidazol-2-yl)-2-[(4-methoxyphenyl)methylamino]-3-pyrimidin-4-yl-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESCOc1ccc(CNC2(c3ncc[nH]3)C(c3ccncn3)C(c3cccc(C(F)(F)F)c3)CCN2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C35H33F3N6O3/c1-46-28-12-10-24(11-13-28)21-43-34(32-40-17-18-41-32)31(30-14-16-39-23-42-30)29(26-8-5-9-27(20-26)35(36,37)38)15-19-44(34)33(45)47-22-25-6-3-2-4-7-25/h2-14,16-18,20,23,29,31,43H,15,19,21-22H2,1H3,(H,40,41)
InChIKeyIDOIHRVMOZBAIM-UHFFFAOYSA-N
XLogP6.78
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 ≤ 56.78
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-[(4-methoxyphenyl)methylamino]-3-pyrimidin-4-yl-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 2-(1H-imidazol-2-yl)-2-[(4-methoxyphenyl)methylamino]-3-pyrimidin-4-yl-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate (CID 67599132) is benzyl 2-(1H-imidazol-2-yl)-2-[(4-methoxyphenyl)methylamino]-3-pyrimidin-4-yl-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 2-(1H-imidazol-2-yl)-2-[(4-methoxyphenyl)methylamino]-3-pyrimidin-4-yl-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 2-(1H-imidazol-2-yl)-2-[(4-methoxyphenyl)methylamino]-3-pyrimidin-4-yl-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate is COc1ccc(CNC2(c3ncc[nH]3)C(c3ccncn3)C(c3cccc(C(F)(F)F)c3)CCN2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 2-(1H-imidazol-2-yl)-2-[(4-methoxyphenyl)methylamino]-3-pyrimidin-4-yl-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The InChIKey is IDOIHRVMOZBAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F3N6O3/c1-46-28-12-10-24(11-13-28)21-43-34(32-40-17-18-41-32)31(30-14-16-39-23-42-30)29(26-8-5-9-27(20-26)35(36,37)38)15-19-44(34)33(45)47-22-25-6-3-2-4-7-25/h2-14,16-18,20,23,29,31,43H,15,19,21-22H2,1H3,(H,40,41).
What are the key properties of benzyl 2-(1H-imidazol-2-yl)-2-[(4-methoxyphenyl)methylamino]-3-pyrimidin-4-yl-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
benzyl 2-(1H-imidazol-2-yl)-2-[(4-methoxyphenyl)methylamino]-3-pyrimidin-4-yl-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate has a molecular weight of 642.68 g/mol, XLogP of 6.78, 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-[(4-methoxyphenyl)methylamino]-3-pyrimidin-4-yl-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 67599132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).