propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-tritylimidazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate

C47H48ClF3N6O2 — CID 76675907

IUPACpropan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-tritylimidazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
SMILESCCC1CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(-c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)cn2)CC(CC)N1C(=O)OC(C)C
InChIInChI=1S/C47H48ClF3N6O2/c1-5-40-25-42(26-41(6-2)57(40)45(58)59-32(3)4)56(29-33-22-38(47(49,50)51)24-39(48)23-33)44-52-27-34(28-53-44)43-30-55(31-54-43)46(35-16-10-7-11-17-35,36-18-12-8-13-19-36)37-20-14-9-15-21-37/h7-24,27-28,30-32,40-42H,5-6,25-26,29H2,1-4H3
InChIKeyHDEGHPNRUGIIJK-UHFFFAOYSA-N
MW821.39 g/mol
LogP11.43
Rot. Bonds12

About propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-tritylimidazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate

propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-tritylimidazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate (PubChem CID 76675907) has the molecular formula C47H48ClF3N6O2 and a molecular weight of 821.39 g/mol. Its IUPAC name is propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-tritylimidazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-tritylimidazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
PubChem CID76675907
Molecular FormulaC47H48ClF3N6O2
Molecular Weight821.39 g/mol
Exact Mass820.35
IUPAC Namepropan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-tritylimidazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
SMILESCCC1CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(-c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)cn2)CC(CC)N1C(=O)OC(C)C
InChIInChI=1S/C47H48ClF3N6O2/c1-5-40-25-42(26-41(6-2)57(40)45(58)59-32(3)4)56(29-33-22-38(47(49,50)51)24-39(48)23-33)44-52-27-34(28-53-44)43-30-55(31-54-43)46(35-16-10-7-11-17-35,36-18-12-8-13-19-36)37-20-14-9-15-21-37/h7-24,27-28,30-32,40-42H,5-6,25-26,29H2,1-4H3
InChIKeyHDEGHPNRUGIIJK-UHFFFAOYSA-N
XLogP11.43
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.39
LogP ≤ 511.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

cyclohexyl (2R)-2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate
CID 9918048
cyclohexyl (2R)-4-[(2S)-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]-2-[(4-fluorophenyl)methyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]piperazine-1-carboxylate
CID 9940050
cyclohexyl (2R)-2-[benzyl-[3-(4-methylimidazol-1-yl)propyl]carbamoyl]-4-[(2S)-13-chloro-6-fluoro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperazine-1-carboxylate
CID 10212282
1-(1-t-Butoxycarbonyl-4-piperidinyl)-4-(4-fluorophenyl)-5-(2-chloro-4-pyridinyl)imidazole
CID 22005501
Tert-butyl 4-[4-(4-fluorophenyl)-5-(2-propan-2-yloxypyrimidin-4-yl)imidazol-1-yl]piperidine-1-carboxylate
CID 22006932
Tert-butyl 4-[5-(2-ethoxypyrimidin-4-yl)-4-(4-fluorophenyl)imidazol-1-yl]piperidine-1-carboxylate
CID 22006934
(2S,3S,5R)-2-Benzyl-3-[(5-bromo-pyrimidin-2-yl)-(3-chloro-5-trifluoromethyl-benzyl)-amino]-5-ethyl-pyrrolidine-1-carboxylic acid isopropyl ester
CID 42633349
(2s,3s,5r)-2-Benzyl-3-{(3-chloro-5-trifluoromethyl-benzyl)-[5-(1-methyl-1h-pyrazol-4-yl)-pyrimidin-2-yl]-amino}-5-ethyl-pyrrolidine-1-carboxylic acid isopropyl ester
CID 42633350
propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1,2,4-triazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 57963362
propan-2-yl (2S,6R)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-propan-2-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 57963375
propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(3-methylimidazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 57963377
propan-2-yl (2S,4S,6R)-2-benzyl-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate
CID 57963392

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-tritylimidazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-tritylimidazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate (CID 76675907) is propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-tritylimidazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-tritylimidazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-tritylimidazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate is CCC1CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(-c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)cn2)CC(CC)N1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-tritylimidazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
The InChIKey is HDEGHPNRUGIIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H48ClF3N6O2/c1-5-40-25-42(26-41(6-2)57(40)45(58)59-32(3)4)56(29-33-22-38(47(49,50)51)24-39(48)23-33)44-52-27-34(28-53-44)43-30-55(31-54-43)46(35-16-10-7-11-17-35,36-18-12-8-13-19-36)37-20-14-9-15-21-37/h7-24,27-28,30-32,40-42H,5-6,25-26,29H2,1-4H3.
What are the key properties of propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-tritylimidazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-tritylimidazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate has a molecular weight of 821.39 g/mol, XLogP of 11.43, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-tritylimidazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate is sourced from PubChem (CID 76675907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).