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

C28H27F3N6O2 — CID 15840625

IUPACbenzyl 4-[5-[2-(methylamino)pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
SMILESCNc1nccc(-c2[nH]c(C3CCN(C(=O)OCc4ccccc4)CC3)nc2-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C28H27F3N6O2/c1-32-26-33-13-10-22(34-26)24-23(20-8-5-9-21(16-20)28(29,30)31)35-25(36-24)19-11-14-37(15-12-19)27(38)39-17-18-6-3-2-4-7-18/h2-10,13,16,19H,11-12,14-15,17H2,1H3,(H,35,36)(H,32,33,34)
InChIKeyCKULISNIRCCOQJ-UHFFFAOYSA-N
MW536.56 g/mol
LogP6.11
Rot. Bonds6

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

benzyl 4-[5-[2-(methylamino)pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate (PubChem CID 15840625) has the molecular formula C28H27F3N6O2 and a molecular weight of 536.56 g/mol. Its IUPAC name is benzyl 4-[5-[2-(methylamino)pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[5-[2-(methylamino)pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
PubChem CID15840625
Molecular FormulaC28H27F3N6O2
Molecular Weight536.56 g/mol
Exact Mass536.21
IUPAC Namebenzyl 4-[5-[2-(methylamino)pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate
SMILESCNc1nccc(-c2[nH]c(C3CCN(C(=O)OCc4ccccc4)CC3)nc2-c2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C28H27F3N6O2/c1-32-26-33-13-10-22(34-26)24-23(20-8-5-9-21(16-20)28(29,30)31)35-25(36-24)19-11-14-37(15-12-19)27(38)39-17-18-6-3-2-4-7-18/h2-10,13,16,19H,11-12,14-15,17H2,1H3,(H,35,36)(H,32,33,34)
InChIKeyCKULISNIRCCOQJ-UHFFFAOYSA-N
XLogP6.11
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 ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[5-[2-(methylamino)pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[5-[2-(methylamino)pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate (CID 15840625) is benzyl 4-[5-[2-(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-(methylamino)pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[5-[2-(methylamino)pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate is CNc1nccc(-c2[nH]c(C3CCN(C(=O)OCc4ccccc4)CC3)nc2-c2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of benzyl 4-[5-[2-(methylamino)pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate?
The InChIKey is CKULISNIRCCOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O2/c1-32-26-33-13-10-22(34-26)24-23(20-8-5-9-21(16-20)28(29,30)31)35-25(36-24)19-11-14-37(15-12-19)27(38)39-17-18-6-3-2-4-7-18/h2-10,13,16,19H,11-12,14-15,17H2,1H3,(H,35,36)(H,32,33,34).
What are the key properties of benzyl 4-[5-[2-(methylamino)pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate?
benzyl 4-[5-[2-(methylamino)pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 536.56 g/mol, XLogP of 6.11, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[5-[2-(methylamino)pyrimidin-4-yl]-4-[3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 15840625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).