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

C28H27F3N6O2 — CID 67600199

IUPACbenzyl 2-[2-(methylamino)pyrimidin-4-yl]-2-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
SMILESCNc1nccc(C2(c3ncc(-c4cccc(C(F)(F)F)c4)[nH]3)CCCCN2C(=O)OCc2ccccc2)n1
InChIInChI=1S/C28H27F3N6O2/c1-32-25-33-14-12-23(36-25)27(13-5-6-15-37(27)26(38)39-18-19-8-3-2-4-9-19)24-34-17-22(35-24)20-10-7-11-21(16-20)28(29,30)31/h2-4,7-12,14,16-17H,5-6,13,15,18H2,1H3,(H,34,35)(H,32,33,36)
InChIKeyLBTZVZOWOIZPNK-UHFFFAOYSA-N
MW536.56 g/mol
LogP5.99
Rot. Bonds6

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

benzyl 2-[2-(methylamino)pyrimidin-4-yl]-2-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate (PubChem CID 67600199) has the molecular formula C28H27F3N6O2 and a molecular weight of 536.56 g/mol. Its IUPAC name is benzyl 2-[2-(methylamino)pyrimidin-4-yl]-2-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[2-(methylamino)pyrimidin-4-yl]-2-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
PubChem CID67600199
Molecular FormulaC28H27F3N6O2
Molecular Weight536.56 g/mol
Exact Mass536.21
IUPAC Namebenzyl 2-[2-(methylamino)pyrimidin-4-yl]-2-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
SMILESCNc1nccc(C2(c3ncc(-c4cccc(C(F)(F)F)c4)[nH]3)CCCCN2C(=O)OCc2ccccc2)n1
InChIInChI=1S/C28H27F3N6O2/c1-32-25-33-14-12-23(36-25)27(13-5-6-15-37(27)26(38)39-18-19-8-3-2-4-9-19)24-34-17-22(35-24)20-10-7-11-21(16-20)28(29,30)31/h2-4,7-12,14,16-17H,5-6,13,15,18H2,1H3,(H,34,35)(H,32,33,36)
InChIKeyLBTZVZOWOIZPNK-UHFFFAOYSA-N
XLogP5.99
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.56
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[2-(methylamino)pyrimidin-4-yl]-2-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 2-[2-(methylamino)pyrimidin-4-yl]-2-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate (CID 67600199) is benzyl 2-[2-(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-(methylamino)pyrimidin-4-yl]-2-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 2-[2-(methylamino)pyrimidin-4-yl]-2-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate is CNc1nccc(C2(c3ncc(-c4cccc(C(F)(F)F)c4)[nH]3)CCCCN2C(=O)OCc2ccccc2)n1.
What is the InChIKey of benzyl 2-[2-(methylamino)pyrimidin-4-yl]-2-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate?
The InChIKey is LBTZVZOWOIZPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O2/c1-32-25-33-14-12-23(36-25)27(13-5-6-15-37(27)26(38)39-18-19-8-3-2-4-9-19)24-34-17-22(35-24)20-10-7-11-21(16-20)28(29,30)31/h2-4,7-12,14,16-17H,5-6,13,15,18H2,1H3,(H,34,35)(H,32,33,36).
What are the key properties of benzyl 2-[2-(methylamino)pyrimidin-4-yl]-2-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate?
benzyl 2-[2-(methylamino)pyrimidin-4-yl]-2-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 536.56 g/mol, XLogP of 5.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-(methylamino)pyrimidin-4-yl]-2-[5-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67600199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).