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

C36H44F6N6O3 — CID 88862328

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

[4-(1-hydroxyethenyl)cyclohexyl]methyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate (PubChem CID 88862328) has the molecular formula C36H44F6N6O3 and a molecular weight of 722.78 g/mol. Its IUPAC name is [4-(1-hydroxyethenyl)cyclohexyl]methyl (2R,6S)-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: [4-(1-hydroxyethenyl)cyclohexyl]methyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
• PubChem CID: 88862328
• Molecular Formula: C36H44F6N6O3
• Molecular Weight: 722.78 g/mol
• Exact Mass: 722.34
• IUPAC Name: [4-(1-hydroxyethenyl)cyclohexyl]methyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
• SMILES: C=C(O)C1CCC(COC(=O)N2[C@H](CC)CC(N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ncc(-c4cnn(C)c4)cn3)C[C@@H]2CC)CC1
• InChI: InChI=1S/C36H44F6N6O3/c1-5-30-14-32(15-31(6-2)48(30)34(50)51-21-23-7-9-25(10-8-23)22(3)49)47(33-43-16-26(17-44-33)27-18-45-46(4)20-27)19-24-11-28(35(37,38)39)13-29(12-24)36(40,41)42/h11-13,16-18,20,23,25,30-32,49H,3,5-10,14-15,19,21H2,1-2,4H3/t23?,25?,30-,31+,32?
• InChIKey: HPCBUIBPIBMBKU-WNQLEJIRSA-N
• XLogP: 8.96
• TPSA: 96.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.78
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-(1-hydroxyethenyl)cyclohexyl]methyl (2R,6S)-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 [4-(1-hydroxyethenyl)cyclohexyl]methyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate (CID 88862328) is [4-(1-hydroxyethenyl)cyclohexyl]methyl (2R,6S)-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 [4-(1-hydroxyethenyl)cyclohexyl]methyl (2R,6S)-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 [4-(1-hydroxyethenyl)cyclohexyl]methyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate is C=C(O)C1CCC(COC(=O)N2[C@H](CC)CC(N(Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)c3ncc(-c4cnn(C)c4)cn3)C[C@@H]2CC)CC1.

What is the InChIKey of [4-(1-hydroxyethenyl)cyclohexyl]methyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?

The InChIKey is HPCBUIBPIBMBKU-WNQLEJIRSA-N. The full InChI is InChI=1S/C36H44F6N6O3/c1-5-30-14-32(15-31(6-2)48(30)34(50)51-21-23-7-9-25(10-8-23)22(3)49)47(33-43-16-26(17-44-33)27-18-45-46(4)20-27)19-24-11-28(35(37,38)39)13-29(12-24)36(40,41)42/h11-13,16-18,20,23,25,30-32,49H,3,5-10,14-15,19,21H2,1-2,4H3/t23?,25?,30-,31+,32?.

What are the key properties of [4-(1-hydroxyethenyl)cyclohexyl]methyl (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?

[4-(1-hydroxyethenyl)cyclohexyl]methyl (2R,6S)-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 722.78 g/mol, XLogP of 8.96, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1-hydroxyethenyl)cyclohexyl]methyl (2R,6S)-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 88862328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).