benzyl 4-[4-quinoxalin-6-yl-5-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-imidazol-2-yl]piperidine-1-carboxylate

C29H24F3N7O2 — CID 11519711

IUPACbenzyl 4-[4-quinoxalin-6-yl-5-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-imidazol-2-yl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(c2nc(-c3ccc4nccnc4c3)c(-c3ccnc(C(F)(F)F)n3)[nH]2)CC1
InChIInChI=1S/C29H24F3N7O2/c30-29(31,32)27-35-11-8-22(36-27)25-24(20-6-7-21-23(16-20)34-13-12-33-21)37-26(38-25)19-9-14-39(15-10-19)28(40)41-17-18-4-2-1-3-5-18/h1-8,11-13,16,19H,9-10,14-15,17H2,(H,37,38)
InChIKeyFTKRHDBAUOEGGQ-UHFFFAOYSA-N
MW559.55 g/mol
LogP6.01
Rot. Bonds5

About benzyl 4-[4-quinoxalin-6-yl-5-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-imidazol-2-yl]piperidine-1-carboxylate

benzyl 4-[4-quinoxalin-6-yl-5-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-imidazol-2-yl]piperidine-1-carboxylate (PubChem CID 11519711) has the molecular formula C29H24F3N7O2 and a molecular weight of 559.55 g/mol. Its IUPAC name is benzyl 4-[4-quinoxalin-6-yl-5-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-imidazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-quinoxalin-6-yl-5-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-imidazol-2-yl]piperidine-1-carboxylate
PubChem CID11519711
Molecular FormulaC29H24F3N7O2
Molecular Weight559.55 g/mol
Exact Mass559.19
IUPAC Namebenzyl 4-[4-quinoxalin-6-yl-5-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-imidazol-2-yl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC(c2nc(-c3ccc4nccnc4c3)c(-c3ccnc(C(F)(F)F)n3)[nH]2)CC1
InChIInChI=1S/C29H24F3N7O2/c30-29(31,32)27-35-11-8-22(36-27)25-24(20-6-7-21-23(16-20)34-13-12-33-21)37-26(38-25)19-9-14-39(15-10-19)28(40)41-17-18-4-2-1-3-5-18/h1-8,11-13,16,19H,9-10,14-15,17H2,(H,37,38)
InChIKeyFTKRHDBAUOEGGQ-UHFFFAOYSA-N
XLogP6.01
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.55
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-quinoxalin-6-yl-5-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-imidazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[4-quinoxalin-6-yl-5-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-imidazol-2-yl]piperidine-1-carboxylate (CID 11519711) is benzyl 4-[4-quinoxalin-6-yl-5-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-imidazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-quinoxalin-6-yl-5-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-imidazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-quinoxalin-6-yl-5-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-imidazol-2-yl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC(c2nc(-c3ccc4nccnc4c3)c(-c3ccnc(C(F)(F)F)n3)[nH]2)CC1.
What is the InChIKey of benzyl 4-[4-quinoxalin-6-yl-5-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-imidazol-2-yl]piperidine-1-carboxylate?
The InChIKey is FTKRHDBAUOEGGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N7O2/c30-29(31,32)27-35-11-8-22(36-27)25-24(20-6-7-21-23(16-20)34-13-12-33-21)37-26(38-25)19-9-14-39(15-10-19)28(40)41-17-18-4-2-1-3-5-18/h1-8,11-13,16,19H,9-10,14-15,17H2,(H,37,38).
What are the key properties of benzyl 4-[4-quinoxalin-6-yl-5-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-imidazol-2-yl]piperidine-1-carboxylate?
benzyl 4-[4-quinoxalin-6-yl-5-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-imidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 559.55 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[4-quinoxalin-6-yl-5-[2-(trifluoromethyl)pyrimidin-4-yl]-1H-imidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 11519711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).