benzyl 4-[5-(2-aminopyrimidin-4-yl)-1-methyl-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate

C28H27F3N6O2 — CID 15840641

IUPACbenzyl 4-[5-(2-aminopyrimidin-4-yl)-1-methyl-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate
SMILESCn1c(C2CCN(C(=O)OCc3ccccc3)CC2)nc(-c2cccc(C(F)(F)F)c2)c1-c1ccnc(N)n1
InChIInChI=1S/C28H27F3N6O2/c1-36-24(22-10-13-33-26(32)34-22)23(20-8-5-9-21(16-20)28(29,30)31)35-25(36)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,(H2,32,33,34)
InChIKeyPIGXXHWLOIEDQZ-UHFFFAOYSA-N
MW536.56 g/mol
LogP5.66
Rot. Bonds5

About benzyl 4-[5-(2-aminopyrimidin-4-yl)-1-methyl-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate

benzyl 4-[5-(2-aminopyrimidin-4-yl)-1-methyl-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate (PubChem CID 15840641) has the molecular formula C28H27F3N6O2 and a molecular weight of 536.56 g/mol. Its IUPAC name is benzyl 4-[5-(2-aminopyrimidin-4-yl)-1-methyl-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[5-(2-aminopyrimidin-4-yl)-1-methyl-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate
PubChem CID15840641
Molecular FormulaC28H27F3N6O2
Molecular Weight536.56 g/mol
Exact Mass536.21
IUPAC Namebenzyl 4-[5-(2-aminopyrimidin-4-yl)-1-methyl-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate
SMILESCn1c(C2CCN(C(=O)OCc3ccccc3)CC2)nc(-c2cccc(C(F)(F)F)c2)c1-c1ccnc(N)n1
InChIInChI=1S/C28H27F3N6O2/c1-36-24(22-10-13-33-26(32)34-22)23(20-8-5-9-21(16-20)28(29,30)31)35-25(36)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,(H2,32,33,34)
InChIKeyPIGXXHWLOIEDQZ-UHFFFAOYSA-N
XLogP5.66
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.56
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[5-(2-aminopyrimidin-4-yl)-1-methyl-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[5-(2-aminopyrimidin-4-yl)-1-methyl-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate (CID 15840641) is benzyl 4-[5-(2-aminopyrimidin-4-yl)-1-methyl-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[5-(2-aminopyrimidin-4-yl)-1-methyl-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[5-(2-aminopyrimidin-4-yl)-1-methyl-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate is Cn1c(C2CCN(C(=O)OCc3ccccc3)CC2)nc(-c2cccc(C(F)(F)F)c2)c1-c1ccnc(N)n1.
What is the InChIKey of benzyl 4-[5-(2-aminopyrimidin-4-yl)-1-methyl-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate?
The InChIKey is PIGXXHWLOIEDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O2/c1-36-24(22-10-13-33-26(32)34-22)23(20-8-5-9-21(16-20)28(29,30)31)35-25(36)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,(H2,32,33,34).
What are the key properties of benzyl 4-[5-(2-aminopyrimidin-4-yl)-1-methyl-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate?
benzyl 4-[5-(2-aminopyrimidin-4-yl)-1-methyl-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 536.56 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[5-(2-aminopyrimidin-4-yl)-1-methyl-4-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 15840641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).