[3-(2-methoxy-2-oxoethyl)cyclobutyl] (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate

C34H40F6N6O4 — CID 42602506

IUPAC[3-(2-methoxy-2-oxoethyl)cyclobutyl] (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
SMILESCC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)C[C@H](CC)N1C(=O)OC1CC(CC(=O)OC)C1
InChIInChI=1S/C34H40F6N6O4/c1-5-26-13-28(14-27(6-2)46(26)32(48)50-29-9-20(10-29)11-30(47)49-4)45(31-41-15-22(16-42-31)23-17-43-44(3)19-23)18-21-7-24(33(35,36)37)12-25(8-21)34(38,39)40/h7-8,12,15-17,19-20,26-29H,5-6,9-11,13-14,18H2,1-4H3/t20?,26-,27+,28?,29?
InChIKeyDFMBVKUOCFIURB-QUHQAFRFSA-N
MW710.72 g/mol
LogP7.42
Rot. Bonds10

About [3-(2-methoxy-2-oxoethyl)cyclobutyl] (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate

[3-(2-methoxy-2-oxoethyl)cyclobutyl] (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate (PubChem CID 42602506) has the molecular formula C34H40F6N6O4 and a molecular weight of 710.72 g/mol. Its IUPAC name is [3-(2-methoxy-2-oxoethyl)cyclobutyl] (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate.

Molecular Properties

Compound Name[3-(2-methoxy-2-oxoethyl)cyclobutyl] (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
PubChem CID42602506
Molecular FormulaC34H40F6N6O4
Molecular Weight710.72 g/mol
Exact Mass710.30
IUPAC Name[3-(2-methoxy-2-oxoethyl)cyclobutyl] (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
SMILESCC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)C[C@H](CC)N1C(=O)OC1CC(CC(=O)OC)C1
InChIInChI=1S/C34H40F6N6O4/c1-5-26-13-28(14-27(6-2)46(26)32(48)50-29-9-20(10-29)11-30(47)49-4)45(31-41-15-22(16-42-31)23-17-43-44(3)19-23)18-21-7-24(33(35,36)37)12-25(8-21)34(38,39)40/h7-8,12,15-17,19-20,26-29H,5-6,9-11,13-14,18H2,1-4H3/t20?,26-,27+,28?,29?
InChIKeyDFMBVKUOCFIURB-QUHQAFRFSA-N
XLogP7.42
TPSA102.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.72
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [3-(2-methoxy-2-oxoethyl)cyclobutyl] (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
The IUPAC name of [3-(2-methoxy-2-oxoethyl)cyclobutyl] (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate (CID 42602506) is [3-(2-methoxy-2-oxoethyl)cyclobutyl] (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate.
What is the SMILES notation for [3-(2-methoxy-2-oxoethyl)cyclobutyl] (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
The canonical SMILES for [3-(2-methoxy-2-oxoethyl)cyclobutyl] (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate is CC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(-c3cnn(C)c3)cn2)C[C@H](CC)N1C(=O)OC1CC(CC(=O)OC)C1.
What is the InChIKey of [3-(2-methoxy-2-oxoethyl)cyclobutyl] (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
The InChIKey is DFMBVKUOCFIURB-QUHQAFRFSA-N. The full InChI is InChI=1S/C34H40F6N6O4/c1-5-26-13-28(14-27(6-2)46(26)32(48)50-29-9-20(10-29)11-30(47)49-4)45(31-41-15-22(16-42-31)23-17-43-44(3)19-23)18-21-7-24(33(35,36)37)12-25(8-21)34(38,39)40/h7-8,12,15-17,19-20,26-29H,5-6,9-11,13-14,18H2,1-4H3/t20?,26-,27+,28?,29?.
What are the key properties of [3-(2-methoxy-2-oxoethyl)cyclobutyl] (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
[3-(2-methoxy-2-oxoethyl)cyclobutyl] (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate has a molecular weight of 710.72 g/mol, XLogP of 7.42, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-methoxy-2-oxoethyl)cyclobutyl] (2S,6R)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate is sourced from PubChem (CID 42602506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).