6-[4-[4-[4-[4-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,2,4-triazol-3-yl]cyclohexyl]pyrazol-1-yl]cyclohexyl]-1-oxa-6-azaspiro[3.3]heptane

C30H38F3N7O2 — CID 142544418

About 6-[4-[4-[4-[4-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,2,4-triazol-3-yl]cyclohexyl]pyrazol-1-yl]cyclohexyl]-1-oxa-6-azaspiro[3.3]heptane

6-[4-[4-[4-[4-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,2,4-triazol-3-yl]cyclohexyl]pyrazol-1-yl]cyclohexyl]-1-oxa-6-azaspiro[3.3]heptane (PubChem CID 142544418) has the molecular formula C30H38F3N7O2 and a molecular weight of 585.68 g/mol. Its IUPAC name is 6-[4-[4-[4-[4-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,2,4-triazol-3-yl]cyclohexyl]pyrazol-1-yl]cyclohexyl]-1-oxa-6-azaspiro[3.3]heptane.

Molecular Properties

• Compound Name: 6-[4-[4-[4-[4-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,2,4-triazol-3-yl]cyclohexyl]pyrazol-1-yl]cyclohexyl]-1-oxa-6-azaspiro[3.3]heptane
• PubChem CID: 142544418
• Molecular Formula: C30H38F3N7O2
• Molecular Weight: 585.68 g/mol
• Exact Mass: 585.30
• IUPAC Name: 6-[4-[4-[4-[4-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,2,4-triazol-3-yl]cyclohexyl]pyrazol-1-yl]cyclohexyl]-1-oxa-6-azaspiro[3.3]heptane
• SMILES: Cn1c(COc2cc(C(F)(F)F)ccn2)nnc1C1CCC(c2cnn(C3CCC(N4CC5(CCO5)C4)CC3)c2)CC1
• InChI: InChI=1S/C30H38F3N7O2/c1-38-26(17-41-27-14-23(10-12-34-27)30(31,32)33)36-37-28(38)21-4-2-20(3-5-21)22-15-35-40(16-22)25-8-6-24(7-9-25)39-18-29(19-39)11-13-42-29/h10,12,14-16,20-21,24-25H,2-9,11,13,17-19H2,1H3
• InChIKey: OWKHPLRYHVAIGW-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 83.12 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.68
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4-[4-[4-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,2,4-triazol-3-yl]cyclohexyl]pyrazol-1-yl]cyclohexyl]-1-oxa-6-azaspiro[3.3]heptane?

The IUPAC name of 6-[4-[4-[4-[4-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,2,4-triazol-3-yl]cyclohexyl]pyrazol-1-yl]cyclohexyl]-1-oxa-6-azaspiro[3.3]heptane (CID 142544418) is 6-[4-[4-[4-[4-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,2,4-triazol-3-yl]cyclohexyl]pyrazol-1-yl]cyclohexyl]-1-oxa-6-azaspiro[3.3]heptane.

What is the SMILES notation for 6-[4-[4-[4-[4-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,2,4-triazol-3-yl]cyclohexyl]pyrazol-1-yl]cyclohexyl]-1-oxa-6-azaspiro[3.3]heptane?

The canonical SMILES for 6-[4-[4-[4-[4-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,2,4-triazol-3-yl]cyclohexyl]pyrazol-1-yl]cyclohexyl]-1-oxa-6-azaspiro[3.3]heptane is Cn1c(COc2cc(C(F)(F)F)ccn2)nnc1C1CCC(c2cnn(C3CCC(N4CC5(CCO5)C4)CC3)c2)CC1.

What is the InChIKey of 6-[4-[4-[4-[4-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,2,4-triazol-3-yl]cyclohexyl]pyrazol-1-yl]cyclohexyl]-1-oxa-6-azaspiro[3.3]heptane?

The InChIKey is OWKHPLRYHVAIGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38F3N7O2/c1-38-26(17-41-27-14-23(10-12-34-27)30(31,32)33)36-37-28(38)21-4-2-20(3-5-21)22-15-35-40(16-22)25-8-6-24(7-9-25)39-18-29(19-39)11-13-42-29/h10,12,14-16,20-21,24-25H,2-9,11,13,17-19H2,1H3.

What are the key properties of 6-[4-[4-[4-[4-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,2,4-triazol-3-yl]cyclohexyl]pyrazol-1-yl]cyclohexyl]-1-oxa-6-azaspiro[3.3]heptane?

6-[4-[4-[4-[4-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,2,4-triazol-3-yl]cyclohexyl]pyrazol-1-yl]cyclohexyl]-1-oxa-6-azaspiro[3.3]heptane has a molecular weight of 585.68 g/mol, XLogP of 5.40, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[4-[4-[4-methyl-5-[[4-(trifluoromethyl)-2-pyridinyl]oxymethyl]-1,2,4-triazol-3-yl]cyclohexyl]pyrazol-1-yl]cyclohexyl]-1-oxa-6-azaspiro[3.3]heptane is sourced from PubChem (CID 142544418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).