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

C56H73Cl3F6N12O6 — CID 158105969

IUPAC1-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
SMILESCC[C@@H]1CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(N)cn2)C[C@H](CC)N1C(=O)OC(C)C.CC[C@@H]1CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(N3CCNC3=O)cn2)C[C@H](CC)N1C(=O)OC(C)C.O=C=NCCCl
InChIInChI=1S/C28H36ClF3N6O3.C25H33ClF3N5O2.C3H4ClNO/c1-5-21-12-23(13-22(6-2)38(21)27(40)41-17(3)4)37(16-18-9-19(28(30,31)32)11-20(29)10-18)25-34-14-24(15-35-25)36-8-7-33-26(36)39;1-5-20-10-22(11-21(6-2)34(20)24(35)36-15(3)4)33(23-31-12-19(30)13-32-23)14-16-7-17(25(27,28)29)9-18(26)8-16;4-1-2-5-3-6/h9-11,14-15,17,21-23H,5-8,12-13,16H2,1-4H3,(H,33,39);7-9,12-13,15,20-22H,5-6,10-11,14,30H2,1-4H3;1-2H2/t21-,22+,23?;20-,21+,22?;
InChIKeyFPVITIPCNFDCSK-FVXHMWLTSA-N
MW1230.62 g/mol
LogP13.12
Rot. Bonds17

About 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

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 (PubChem CID 158105969) has the molecular formula C56H73Cl3F6N12O6 and a molecular weight of 1230.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID158105969
Molecular FormulaC56H73Cl3F6N12O6
Molecular Weight1230.62 g/mol
Exact Mass1228.47
IUPAC Name1-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
SMILESCC[C@@H]1CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(N)cn2)C[C@H](CC)N1C(=O)OC(C)C.CC[C@@H]1CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(N3CCNC3=O)cn2)C[C@H](CC)N1C(=O)OC(C)C.O=C=NCCCl
InChIInChI=1S/C28H36ClF3N6O3.C25H33ClF3N5O2.C3H4ClNO/c1-5-21-12-23(13-22(6-2)38(21)27(40)41-17(3)4)37(16-18-9-19(28(30,31)32)11-20(29)10-18)25-34-14-24(15-35-25)36-8-7-33-26(36)39;1-5-20-10-22(11-21(6-2)34(20)24(35)36-15(3)4)33(23-31-12-19(30)13-32-23)14-16-7-17(25(27,28)29)9-18(26)8-16;4-1-2-5-3-6/h9-11,14-15,17,21-23H,5-8,12-13,16H2,1-4H3,(H,33,39);7-9,12-13,15,20-22H,5-6,10-11,14,30H2,1-4H3;1-2H2/t21-,22+,23?;20-,21+,22?;
InChIKeyFPVITIPCNFDCSK-FVXHMWLTSA-N
XLogP13.12
TPSA204.91 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001230.62
LogP ≤ 513.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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 (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
tert-butyl (2S,4S,6R)-2-benzyl-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-6-ethylpiperidine-1-carboxylate
CID 57963416
propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 57963418
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-[(5-aminopyrimidin-2-yl)-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 57963436
propan-2-yl (2S,6R)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-thiomorpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate
CID 57963443
propan-2-yl (2R,6S)-4-[[5-(4-acetylpiperazin-1-yl)pyrimidin-2-yl]-[[3-chloro-5-(trifluoromethyl)phenyl]methyl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 57963446
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,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-[5-(4-methylpiperazin-1-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
CID 57963478
propan-2-yl (2R,6S)-4-[[3-chloro-5-(trifluoromethyl)phenyl]methyl-(5-morpholin-4-ylpyrimidin-2-yl)amino]-2,6-diethylpiperidine-1-carboxylate
CID 57963483

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H]1CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(N)cn2)C[C@H](CC)N1C(=O)OC(C)C.CC[C@@H]1CC(N(Cc2cc(Cl)cc(C(F)(F)F)c2)c2ncc(N3CCNC3=O)cn2)C[C@H](CC)N1C(=O)OC(C)C.O=C=NCCCl.
What is the InChIKey of 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?
The InChIKey is FPVITIPCNFDCSK-FVXHMWLTSA-N. The full InChI is InChI=1S/C28H36ClF3N6O3.C25H33ClF3N5O2.C3H4ClNO/c1-5-21-12-23(13-22(6-2)38(21)27(40)41-17(3)4)37(16-18-9-19(28(30,31)32)11-20(29)10-18)25-34-14-24(15-35-25)36-8-7-33-26(36)39;1-5-20-10-22(11-21(6-2)34(20)24(35)36-15(3)4)33(23-31-12-19(30)13-32-23)14-16-7-17(25(27,28)29)9-18(26)8-16;4-1-2-5-3-6/h9-11,14-15,17,21-23H,5-8,12-13,16H2,1-4H3,(H,33,39);7-9,12-13,15,20-22H,5-6,10-11,14,30H2,1-4H3;1-2H2/t21-,22+,23?;20-,21+,22?;.
What are the key properties of 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?
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 has a molecular weight of 1230.62 g/mol, XLogP of 13.12, 17 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158105969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).