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

C28H29F3N6O2 — CID 54188877

IUPACbenzyl 4-[5-(2-aminopyrimidin-4-yl)-3-methyl-4-[3-(trifluoromethyl)phenyl]-2,4-dihydroimidazol-2-yl]piperidine-1-carboxylate
SMILESCN1C(c2cccc(C(F)(F)F)c2)C(c2ccnc(N)n2)=NC1C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C28H29F3N6O2/c1-36-24(20-8-5-9-21(16-20)28(29,30)31)23(22-10-13-33-26(32)34-22)35-25(36)19-11-14-37(15-12-19)27(38)39-17-18-6-3-2-4-7-18/h2-10,13,16,19,24-25H,11-12,14-15,17H2,1H3,(H2,32,33,34)
InChIKeyPHBSCYSKYQQSHQ-UHFFFAOYSA-N
MW538.57 g/mol
LogP4.93
Rot. Bonds5

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

benzyl 4-[5-(2-aminopyrimidin-4-yl)-3-methyl-4-[3-(trifluoromethyl)phenyl]-2,4-dihydroimidazol-2-yl]piperidine-1-carboxylate (PubChem CID 54188877) has the molecular formula C28H29F3N6O2 and a molecular weight of 538.57 g/mol. Its IUPAC name is benzyl 4-[5-(2-aminopyrimidin-4-yl)-3-methyl-4-[3-(trifluoromethyl)phenyl]-2,4-dihydroimidazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[5-(2-aminopyrimidin-4-yl)-3-methyl-4-[3-(trifluoromethyl)phenyl]-2,4-dihydroimidazol-2-yl]piperidine-1-carboxylate
PubChem CID54188877
Molecular FormulaC28H29F3N6O2
Molecular Weight538.57 g/mol
Exact Mass538.23
IUPAC Namebenzyl 4-[5-(2-aminopyrimidin-4-yl)-3-methyl-4-[3-(trifluoromethyl)phenyl]-2,4-dihydroimidazol-2-yl]piperidine-1-carboxylate
SMILESCN1C(c2cccc(C(F)(F)F)c2)C(c2ccnc(N)n2)=NC1C1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C28H29F3N6O2/c1-36-24(20-8-5-9-21(16-20)28(29,30)31)23(22-10-13-33-26(32)34-22)35-25(36)19-11-14-37(15-12-19)27(38)39-17-18-6-3-2-4-7-18/h2-10,13,16,19,24-25H,11-12,14-15,17H2,1H3,(H2,32,33,34)
InChIKeyPHBSCYSKYQQSHQ-UHFFFAOYSA-N
XLogP4.93
TPSA96.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.57
LogP ≤ 54.93
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)-3-methyl-4-[3-(trifluoromethyl)phenyl]-2,4-dihydroimidazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[5-(2-aminopyrimidin-4-yl)-3-methyl-4-[3-(trifluoromethyl)phenyl]-2,4-dihydroimidazol-2-yl]piperidine-1-carboxylate (CID 54188877) is benzyl 4-[5-(2-aminopyrimidin-4-yl)-3-methyl-4-[3-(trifluoromethyl)phenyl]-2,4-dihydroimidazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[5-(2-aminopyrimidin-4-yl)-3-methyl-4-[3-(trifluoromethyl)phenyl]-2,4-dihydroimidazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[5-(2-aminopyrimidin-4-yl)-3-methyl-4-[3-(trifluoromethyl)phenyl]-2,4-dihydroimidazol-2-yl]piperidine-1-carboxylate is CN1C(c2cccc(C(F)(F)F)c2)C(c2ccnc(N)n2)=NC1C1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl 4-[5-(2-aminopyrimidin-4-yl)-3-methyl-4-[3-(trifluoromethyl)phenyl]-2,4-dihydroimidazol-2-yl]piperidine-1-carboxylate?
The InChIKey is PHBSCYSKYQQSHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O2/c1-36-24(20-8-5-9-21(16-20)28(29,30)31)23(22-10-13-33-26(32)34-22)35-25(36)19-11-14-37(15-12-19)27(38)39-17-18-6-3-2-4-7-18/h2-10,13,16,19,24-25H,11-12,14-15,17H2,1H3,(H2,32,33,34).
What are the key properties of benzyl 4-[5-(2-aminopyrimidin-4-yl)-3-methyl-4-[3-(trifluoromethyl)phenyl]-2,4-dihydroimidazol-2-yl]piperidine-1-carboxylate?
benzyl 4-[5-(2-aminopyrimidin-4-yl)-3-methyl-4-[3-(trifluoromethyl)phenyl]-2,4-dihydroimidazol-2-yl]piperidine-1-carboxylate has a molecular weight of 538.57 g/mol, XLogP of 4.93, 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)-3-methyl-4-[3-(trifluoromethyl)phenyl]-2,4-dihydroimidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 54188877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).