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

C46H46ClF3N6O2 — CID 71133530

IUPACpropan-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
SMILESCC[C@@H]1C[C@H](N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(-c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)cn2)CC(C)N1C(=O)OC(C)C
InChIInChI=1S/C46H46ClF3N6O2/c1-5-40-25-41(21-32(4)56(40)44(57)58-31(2)3)55(28-33-22-38(46(48,49)50)24-39(47)23-33)43-51-26-34(27-52-43)42-29-54(30-53-42)45(35-15-9-6-10-16-35,36-17-11-7-12-18-36)37-19-13-8-14-20-37/h6-20,22-24,26-27,29-32,40-41H,5,21,25,28H2,1-4H3/t32?,40-,41-/m1/s1
InChIKeyKLFSAUREXOPMKG-RKNSAAPHSA-N
MW807.36 g/mol
LogP11.04
Rot. Bonds11

About 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

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 (PubChem CID 71133530) has the molecular formula C46H46ClF3N6O2 and a molecular weight of 807.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namepropan-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
PubChem CID71133530
Molecular FormulaC46H46ClF3N6O2
Molecular Weight807.36 g/mol
Exact Mass806.33
IUPAC Namepropan-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
SMILESCC[C@@H]1C[C@H](N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(-c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)cn2)CC(C)N1C(=O)OC(C)C
InChIInChI=1S/C46H46ClF3N6O2/c1-5-40-25-41(21-32(4)56(40)44(57)58-31(2)3)55(28-33-22-38(46(48,49)50)24-39(47)23-33)43-51-26-34(27-52-43)42-29-54(30-53-42)45(35-15-9-6-10-16-35,36-17-11-7-12-18-36)37-19-13-8-14-20-37/h6-20,22-24,26-27,29-32,40-41H,5,21,25,28H2,1-4H3/t32?,40-,41-/m1/s1
InChIKeyKLFSAUREXOPMKG-RKNSAAPHSA-N
XLogP11.04
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500807.36
LogP ≤ 511.04
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H]1C[C@H](N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(-c3cn(C(c4ccccc4)(c4ccccc4)c4ccccc4)cn3)cn2)CC(C)N1C(=O)OC(C)C.
What is the InChIKey of 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?
The InChIKey is KLFSAUREXOPMKG-RKNSAAPHSA-N. The full InChI is InChI=1S/C46H46ClF3N6O2/c1-5-40-25-41(21-32(4)56(40)44(57)58-31(2)3)55(28-33-22-38(46(48,49)50)24-39(47)23-33)43-51-26-34(27-52-43)42-29-54(30-53-42)45(35-15-9-6-10-16-35,36-17-11-7-12-18-36)37-19-13-8-14-20-37/h6-20,22-24,26-27,29-32,40-41H,5,21,25,28H2,1-4H3/t32?,40-,41-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 807.36 g/mol, XLogP of 11.04, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71133530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).