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

C75H82Cl2F6N12O4 — CID 160829957

IUPACpropan-2-yl (2S,6R)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-tritylimidazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
SMILESCC[C@@H]1CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(-c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)cn2)C[C@H](CC)N1C(=O)OC(C)C.CC[C@@H]1CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(-c3cnc[nH]3)cn2)C[C@H](CC)N1C(=O)OC(C)C
InChIInChI=1S/C47H48ClF3N6O2.C28H34ClF3N6O2/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;1-5-22-10-24(11-23(6-2)38(22)27(39)40-17(3)4)37(15-18-7-20(28(30,31)32)9-21(29)8-18)26-34-12-19(13-35-26)25-14-33-16-36-25/h7-24,27-28,30-32,40-42H,5-6,25-26,29H2,1-4H3;7-9,12-14,16-17,22-24H,5-6,10-11,15H2,1-4H3,(H,33,36)/t40-,41+,42?;22-,23+,24?
InChIKeySGQZZEUUAYKUAD-OLSLEFDCSA-N
MW1400.45 g/mol
LogP18.54
Rot. Bonds20

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

propan-2-yl (2S,6R)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-tritylimidazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate (PubChem CID 160829957) has the molecular formula C75H82Cl2F6N12O4 and a molecular weight of 1400.45 g/mol. Its IUPAC name is propan-2-yl (2S,6R)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate;propan-2-yl (2R,6S)-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 (2S,6R)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-tritylimidazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
PubChem CID160829957
Molecular FormulaC75H82Cl2F6N12O4
Molecular Weight1400.45 g/mol
Exact Mass1398.59
IUPAC Namepropan-2-yl (2S,6R)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-tritylimidazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
SMILESCC[C@@H]1CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(-c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)cn2)C[C@H](CC)N1C(=O)OC(C)C.CC[C@@H]1CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(-c3cnc[nH]3)cn2)C[C@H](CC)N1C(=O)OC(C)C
InChIInChI=1S/C47H48ClF3N6O2.C28H34ClF3N6O2/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;1-5-22-10-24(11-23(6-2)38(22)27(39)40-17(3)4)37(15-18-7-20(28(30,31)32)9-21(29)8-18)26-34-12-19(13-35-26)25-14-33-16-36-25/h7-24,27-28,30-32,40-42H,5-6,25-26,29H2,1-4H3;7-9,12-14,16-17,22-24H,5-6,10-11,15H2,1-4H3,(H,33,36)/t40-,41+,42?;22-,23+,24?
InChIKeySGQZZEUUAYKUAD-OLSLEFDCSA-N
XLogP18.54
TPSA163.62 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001400.45
LogP ≤ 518.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze propan-2-yl (2S,6R)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-tritylimidazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate with MolForge

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Related Compounds

propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 57963427
propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-tritylimidazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 57963451
propan-2-yl (2R,4R)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-tritylimidazol-4-yl)pyrimidin-2-yl]amino]-2-ethyl-6-methylpiperidine-1-carboxylate
CID 71133530
propan-2-yl 4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 76675894
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
propan-2-yl (2S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 143612432
N-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]-N-[(2R,6S)-2,6-diethylpiperidin-4-yl]-5-(1-tritylimidazol-4-yl)pyrimidin-2-amine;ethane;propan-2-yl formate
CID 143612448
tert-butyl N-[1-[3-chloro-4-[4-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]imidazol-1-yl]phenyl]ethyl]-N-methylcarbamate
CID 157552359
1-chloro-2-isocyanatoethane;propan-2-yl (2R,6S)-4-[(5-aminopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(2-oxoimidazolidin-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 158105969
tert-butyl N-[2-[4-[5-[2-(3,5-dimethylanilino)pyrimidin-4-yl]-4-[4-(trifluoromethyl)phenyl]imidazol-1-yl]piperidin-1-yl]ethyl]carbamate;N-(3,5-dimethylphenyl)-4-[3-(1-propylpiperidin-4-yl)-5-[4-(trifluoromethyl)phenyl]imidazol-4-yl]pyrimidin-2-amine
CID 158175497
acetic acid;propan-2-yl (2R,6S)-4-[(5-aminopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(tetrazol-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 158776132
palladium;propan-2-yl (2R,6S)-4-[(5-bromopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-tritylimidazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate;tributyl-(1-tritylimidazol-4-yl)stannane;tetrakis(triphenylphosphane)
CID 160285910

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S,6R)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate;propan-2-yl (2R,6S)-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 (2S,6R)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-tritylimidazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate (CID 160829957) is propan-2-yl (2S,6R)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate;propan-2-yl (2R,6S)-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 (2S,6R)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate;propan-2-yl (2R,6S)-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 (2S,6R)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-tritylimidazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate is CC[C@@H]1CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(-c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)cn2)C[C@H](CC)N1C(=O)OC(C)C.CC[C@@H]1CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(-c3cnc[nH]3)cn2)C[C@H](CC)N1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (2S,6R)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-tritylimidazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
The InChIKey is SGQZZEUUAYKUAD-OLSLEFDCSA-N. The full InChI is InChI=1S/C47H48ClF3N6O2.C28H34ClF3N6O2/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;1-5-22-10-24(11-23(6-2)38(22)27(39)40-17(3)4)37(15-18-7-20(28(30,31)32)9-21(29)8-18)26-34-12-19(13-35-26)25-14-33-16-36-25/h7-24,27-28,30-32,40-42H,5-6,25-26,29H2,1-4H3;7-9,12-14,16-17,22-24H,5-6,10-11,15H2,1-4H3,(H,33,36)/t40-,41+,42?;22-,23+,24?.
What are the key properties of propan-2-yl (2S,6R)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate;propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1-tritylimidazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
propan-2-yl (2S,6R)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate;propan-2-yl (2R,6S)-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 1400.45 g/mol, XLogP of 18.54, 20 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S,6R)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(1H-imidazol-5-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate;propan-2-yl (2R,6S)-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 160829957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).