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

C28H27F3N6O2 — CID 15840642

IUPACbenzyl 4-[4-(2-aminopyrimidin-4-yl)-1-methyl-5-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate
SMILESCn1c(C2CCN(C(=O)OCc3ccccc3)CC2)nc(-c2ccnc(N)n2)c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H27F3N6O2/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/h2-10,13,16,19H,11-12,14-15,17H2,1H3,(H2,32,33,34)
InChIKeyGCARJSYQEDNPGJ-UHFFFAOYSA-N
MW536.56 g/mol
LogP5.66
Rot. Bonds5

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

benzyl 4-[4-(2-aminopyrimidin-4-yl)-1-methyl-5-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate (PubChem CID 15840642) has the molecular formula C28H27F3N6O2 and a molecular weight of 536.56 g/mol. Its IUPAC name is benzyl 4-[4-(2-aminopyrimidin-4-yl)-1-methyl-5-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[4-(2-aminopyrimidin-4-yl)-1-methyl-5-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate
PubChem CID15840642
Molecular FormulaC28H27F3N6O2
Molecular Weight536.56 g/mol
Exact Mass536.21
IUPAC Namebenzyl 4-[4-(2-aminopyrimidin-4-yl)-1-methyl-5-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate
SMILESCn1c(C2CCN(C(=O)OCc3ccccc3)CC2)nc(-c2ccnc(N)n2)c1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C28H27F3N6O2/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/h2-10,13,16,19H,11-12,14-15,17H2,1H3,(H2,32,33,34)
InChIKeyGCARJSYQEDNPGJ-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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Related Compounds

benzyl N-allyl-N-[1-[4-(benzimidazol-1-yl)-3-phenyl-butyl]-4-piperidyl]carbamate
CID 483339
benzyl N-allyl-N-[1-[4-(2-ethylbenzimidazol-1-yl)-3-phenyl-butyl]-4-piperidyl]carbamate
CID 483341
1-[2-(4-fluorophenyl)-3-(2-phenylmethoxypyrimidin-4-yl)imidazo[1,2-a]pyridin-7-yl]-N,N-dimethylmethanamine
CID 44419899
4-[3-(4-Cyano-benzyl)-3H-imidazol-4-ylmethyl]-piperazine-1-carboxylic acid 3-methyl-benzyl ester
CID 9823960
benzyl 3-((4-(1H-benzo[d]imidazol-1-yl)pyrimidin-2-ylamino)methyl)piperidine-1-carboxylate
CID 9867983
(1-Phenylcyclopropyl)methyl 4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]piperidine-1-carboxylate
CID 10692610
4-[5-(2-Amino-pyrimidin-4-yl)-4-(4-fluoro-phenyl)-imidazol-1-yl]-piperidine-1-carboxylic acid ethyl ester
CID 15407403
2-[1-(1-Benzyloxycarbonylpiperidin-3-yl)-ethylamino]-4-[benzimidazol-1-yl]pyrimidine
CID 15550584
2-(2-Fluoro-phenyl)-4-oxo-5,6,7,9-tetrahydro-4H-1,3a,5,8-tetraaza-cyclopenta[a]naphthalene-8-carboxylic acid benzyl ester
CID 15680235
[(1S)-1-(4-fluorophenyl)ethyl] N-[[3-[(4-fluorophenyl)methyl]imidazo[4,5-b]pyridin-2-yl]methyl]carbamate
CID 122485162
1-[3-[7-[2-Amino-6-(methoxymethyl)pyrimidin-4-yl]imidazo[1,2-a]pyridin-3-yl]phenyl]-3-(2,2,2-trifluoroethyl)urea
CID 44546689
US9758538, Example 105
CID 124193950

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[4-(2-aminopyrimidin-4-yl)-1-methyl-5-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[4-(2-aminopyrimidin-4-yl)-1-methyl-5-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate (CID 15840642) is benzyl 4-[4-(2-aminopyrimidin-4-yl)-1-methyl-5-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[4-(2-aminopyrimidin-4-yl)-1-methyl-5-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[4-(2-aminopyrimidin-4-yl)-1-methyl-5-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate is Cn1c(C2CCN(C(=O)OCc3ccccc3)CC2)nc(-c2ccnc(N)n2)c1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of benzyl 4-[4-(2-aminopyrimidin-4-yl)-1-methyl-5-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate?
The InChIKey is GCARJSYQEDNPGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O2/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/h2-10,13,16,19H,11-12,14-15,17H2,1H3,(H2,32,33,34).
What are the key properties of benzyl 4-[4-(2-aminopyrimidin-4-yl)-1-methyl-5-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate?
benzyl 4-[4-(2-aminopyrimidin-4-yl)-1-methyl-5-[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-[4-(2-aminopyrimidin-4-yl)-1-methyl-5-[3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 15840642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).