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

C35H33F3N6O3 — CID 15840644

IUPACbenzyl 4-[5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
SMILESCOc1ccc(CNc2nccc(-c3[nH]c(C4CCN(C(=O)OCc5ccccc5)CC4)nc3-c3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C35H33F3N6O3/c1-46-28-12-10-23(11-13-28)21-40-33-39-17-14-29(41-33)31-30(26-8-5-9-27(20-26)35(36,37)38)42-32(43-31)25-15-18-44(19-16-25)34(45)47-22-24-6-3-2-4-7-24/h2-14,17,20,25H,15-16,18-19,21-22H2,1H3,(H,42,43)(H,39,40,41)
InChIKeyBUEWUIIQBTWORB-UHFFFAOYSA-N
MW642.68 g/mol
LogP7.69
Rot. Bonds9

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

benzyl 4-[5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate (PubChem CID 15840644) has the molecular formula C35H33F3N6O3 and a molecular weight of 642.68 g/mol. Its IUPAC name is benzyl 4-[5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
PubChem CID15840644
Molecular FormulaC35H33F3N6O3
Molecular Weight642.68 g/mol
Exact Mass642.26
IUPAC Namebenzyl 4-[5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
SMILESCOc1ccc(CNc2nccc(-c3[nH]c(C4CCN(C(=O)OCc5ccccc5)CC4)nc3-c3cccc(C(F)(F)F)c3)n2)cc1
InChIInChI=1S/C35H33F3N6O3/c1-46-28-12-10-23(11-13-28)21-40-33-39-17-14-29(41-33)31-30(26-8-5-9-27(20-26)35(36,37)38)42-32(43-31)25-15-18-44(19-16-25)34(45)47-22-24-6-3-2-4-7-24/h2-14,17,20,25H,15-16,18-19,21-22H2,1H3,(H,42,43)(H,39,40,41)
InChIKeyBUEWUIIQBTWORB-UHFFFAOYSA-N
XLogP7.69
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 ≤ 57.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate (CID 15840644) is benzyl 4-[5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate is COc1ccc(CNc2nccc(-c3[nH]c(C4CCN(C(=O)OCc5ccccc5)CC4)nc3-c3cccc(C(F)(F)F)c3)n2)cc1.
What is the InChIKey of benzyl 4-[5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate?
The InChIKey is BUEWUIIQBTWORB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H33F3N6O3/c1-46-28-12-10-23(11-13-28)21-40-33-39-17-14-29(41-33)31-30(26-8-5-9-27(20-26)35(36,37)38)42-32(43-31)25-15-18-44(19-16-25)34(45)47-22-24-6-3-2-4-7-24/h2-14,17,20,25H,15-16,18-19,21-22H2,1H3,(H,42,43)(H,39,40,41).
What are the key properties of benzyl 4-[5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate?
benzyl 4-[5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 642.68 g/mol, XLogP of 7.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 15840644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).