ethyl carbonochloridate;ethyl 3-(trifluoromethyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxypyrazole-1-carboxylate;methane;5-(trifluoromethyl)-2-[4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]piperidin-1-yl]pyridine

C37H41ClF12N8O6 — CID 158332101

About ethyl carbonochloridate;ethyl 3-(trifluoromethyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxypyrazole-1-carboxylate;methane;5-(trifluoromethyl)-2-[4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]piperidin-1-yl]pyridine

ethyl carbonochloridate;ethyl 3-(trifluoromethyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxypyrazole-1-carboxylate;methane;5-(trifluoromethyl)-2-[4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]piperidin-1-yl]pyridine (PubChem CID 158332101) has the molecular formula C37H41ClF12N8O6 and a molecular weight of 957.21 g/mol. Its IUPAC name is ethyl carbonochloridate;ethyl 3-(trifluoromethyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxypyrazole-1-carboxylate;methane;5-(trifluoromethyl)-2-[4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]piperidin-1-yl]pyridine.

Molecular Properties

• Compound Name: ethyl carbonochloridate;ethyl 3-(trifluoromethyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxypyrazole-1-carboxylate;methane;5-(trifluoromethyl)-2-[4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]piperidin-1-yl]pyridine
• PubChem CID: 158332101
• Molecular Formula: C37H41ClF12N8O6
• Molecular Weight: 957.21 g/mol
• Exact Mass: 956.26
• IUPAC Name: ethyl carbonochloridate;ethyl 3-(trifluoromethyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxypyrazole-1-carboxylate;methane;5-(trifluoromethyl)-2-[4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]piperidin-1-yl]pyridine
• SMILES: C.CCOC(=O)Cl.CCOC(=O)n1nc(C(F)(F)F)cc1OC1CCN(c2ccc(C(F)(F)F)cn2)CC1.FC(F)(F)c1ccc(N2CCC(Oc3cc(C(F)(F)F)[nH]n3)CC2)nc1
• InChI: InChI=1S/C18H18F6N4O3.C15H14F6N4O.C3H5ClO2.CH4/c1-2-30-16(29)28-15(9-13(26-28)18(22,23)24)31-12-5-7-27(8-6-12)14-4-3-11(10-25-14)17(19,20)21;16-14(17,18)9-1-2-12(22-8-9)25-5-3-10(4-6-25)26-13-7-11(23-24-13)15(19,20)21;1-2-6-3(4)5;/h3-4,9-10,12H,2,5-8H2,1H3;1-2,7-8,10H,3-6H2,(H,23,24);2H2,1H3;1H4
• InChIKey: GQDDVGFGISCDBG-UHFFFAOYSA-N
• XLogP: 10.28
• TPSA: 149.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.21
LogP ≤ 5	10.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl carbonochloridate;ethyl 3-(trifluoromethyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxypyrazole-1-carboxylate;methane;5-(trifluoromethyl)-2-[4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]piperidin-1-yl]pyridine?

The IUPAC name of ethyl carbonochloridate;ethyl 3-(trifluoromethyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxypyrazole-1-carboxylate;methane;5-(trifluoromethyl)-2-[4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]piperidin-1-yl]pyridine (CID 158332101) is ethyl carbonochloridate;ethyl 3-(trifluoromethyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxypyrazole-1-carboxylate;methane;5-(trifluoromethyl)-2-[4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]piperidin-1-yl]pyridine.

What is the SMILES notation for ethyl carbonochloridate;ethyl 3-(trifluoromethyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxypyrazole-1-carboxylate;methane;5-(trifluoromethyl)-2-[4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]piperidin-1-yl]pyridine?

The canonical SMILES for ethyl carbonochloridate;ethyl 3-(trifluoromethyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxypyrazole-1-carboxylate;methane;5-(trifluoromethyl)-2-[4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]piperidin-1-yl]pyridine is C.CCOC(=O)Cl.CCOC(=O)n1nc(C(F)(F)F)cc1OC1CCN(c2ccc(C(F)(F)F)cn2)CC1.FC(F)(F)c1ccc(N2CCC(Oc3cc(C(F)(F)F)[nH]n3)CC2)nc1.

What is the InChIKey of ethyl carbonochloridate;ethyl 3-(trifluoromethyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxypyrazole-1-carboxylate;methane;5-(trifluoromethyl)-2-[4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]piperidin-1-yl]pyridine?

The InChIKey is GQDDVGFGISCDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F6N4O3.C15H14F6N4O.C3H5ClO2.CH4/c1-2-30-16(29)28-15(9-13(26-28)18(22,23)24)31-12-5-7-27(8-6-12)14-4-3-11(10-25-14)17(19,20)21;16-14(17,18)9-1-2-12(22-8-9)25-5-3-10(4-6-25)26-13-7-11(23-24-13)15(19,20)21;1-2-6-3(4)5;/h3-4,9-10,12H,2,5-8H2,1H3;1-2,7-8,10H,3-6H2,(H,23,24);2H2,1H3;1H4.

What are the key properties of ethyl carbonochloridate;ethyl 3-(trifluoromethyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxypyrazole-1-carboxylate;methane;5-(trifluoromethyl)-2-[4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]piperidin-1-yl]pyridine?

ethyl carbonochloridate;ethyl 3-(trifluoromethyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxypyrazole-1-carboxylate;methane;5-(trifluoromethyl)-2-[4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]piperidin-1-yl]pyridine has a molecular weight of 957.21 g/mol, XLogP of 10.28, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl carbonochloridate;ethyl 3-(trifluoromethyl)-5-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]oxypyrazole-1-carboxylate;methane;5-(trifluoromethyl)-2-[4-[[5-(trifluoromethyl)-1H-pyrazol-3-yl]oxy]piperidin-1-yl]pyridine is sourced from PubChem (CID 158332101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).