1-[6-(hydroxymethyl)-4-(oxan-4-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3H-furo[3,4-c]pyridine-1,4'-oxane]-7-yl]-3-methylbutan-1-ol

C28H35F3N2O5 — CID 123313936

About 1-[6-(hydroxymethyl)-4-(oxan-4-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3H-furo[3,4-c]pyridine-1,4'-oxane]-7-yl]-3-methylbutan-1-ol

1-[6-(hydroxymethyl)-4-(oxan-4-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3H-furo[3,4-c]pyridine-1,4'-oxane]-7-yl]-3-methylbutan-1-ol (PubChem CID 123313936) has the molecular formula C28H35F3N2O5 and a molecular weight of 536.59 g/mol. Its IUPAC name is 1-[6-(hydroxymethyl)-4-(oxan-4-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3H-furo[3,4-c]pyridine-1,4'-oxane]-7-yl]-3-methylbutan-1-ol.

Molecular Properties

• Compound Name: 1-[6-(hydroxymethyl)-4-(oxan-4-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3H-furo[3,4-c]pyridine-1,4'-oxane]-7-yl]-3-methylbutan-1-ol
• PubChem CID: 123313936
• Molecular Formula: C28H35F3N2O5
• Molecular Weight: 536.59 g/mol
• Exact Mass: 536.25
• IUPAC Name: 1-[6-(hydroxymethyl)-4-(oxan-4-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3H-furo[3,4-c]pyridine-1,4'-oxane]-7-yl]-3-methylbutan-1-ol
• SMILES: CC(C)CC(O)c1c(CO)nc(C2CCOCC2)c2c1C1(CCOCC1)OC2c1ccc(C(F)(F)F)nc1
• InChI: InChI=1S/C28H35F3N2O5/c1-16(2)13-20(35)22-19(15-34)33-25(17-5-9-36-10-6-17)23-24(22)27(7-11-37-12-8-27)38-26(23)18-3-4-21(32-14-18)28(29,30)31/h3-4,14,16-17,20,26,34-35H,5-13,15H2,1-2H3
• InChIKey: QBDMKWZOKLPOFW-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 93.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.59
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[6-(hydroxymethyl)-4-(oxan-4-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3H-furo[3,4-c]pyridine-1,4'-oxane]-7-yl]-3-methylbutan-1-ol?

The IUPAC name of 1-[6-(hydroxymethyl)-4-(oxan-4-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3H-furo[3,4-c]pyridine-1,4'-oxane]-7-yl]-3-methylbutan-1-ol (CID 123313936) is 1-[6-(hydroxymethyl)-4-(oxan-4-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3H-furo[3,4-c]pyridine-1,4'-oxane]-7-yl]-3-methylbutan-1-ol.

What is the SMILES notation for 1-[6-(hydroxymethyl)-4-(oxan-4-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3H-furo[3,4-c]pyridine-1,4'-oxane]-7-yl]-3-methylbutan-1-ol?

The canonical SMILES for 1-[6-(hydroxymethyl)-4-(oxan-4-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3H-furo[3,4-c]pyridine-1,4'-oxane]-7-yl]-3-methylbutan-1-ol is CC(C)CC(O)c1c(CO)nc(C2CCOCC2)c2c1C1(CCOCC1)OC2c1ccc(C(F)(F)F)nc1.

What is the InChIKey of 1-[6-(hydroxymethyl)-4-(oxan-4-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3H-furo[3,4-c]pyridine-1,4'-oxane]-7-yl]-3-methylbutan-1-ol?

The InChIKey is QBDMKWZOKLPOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F3N2O5/c1-16(2)13-20(35)22-19(15-34)33-25(17-5-9-36-10-6-17)23-24(22)27(7-11-37-12-8-27)38-26(23)18-3-4-21(32-14-18)28(29,30)31/h3-4,14,16-17,20,26,34-35H,5-13,15H2,1-2H3.

What are the key properties of 1-[6-(hydroxymethyl)-4-(oxan-4-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3H-furo[3,4-c]pyridine-1,4'-oxane]-7-yl]-3-methylbutan-1-ol?

1-[6-(hydroxymethyl)-4-(oxan-4-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3H-furo[3,4-c]pyridine-1,4'-oxane]-7-yl]-3-methylbutan-1-ol has a molecular weight of 536.59 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-(hydroxymethyl)-4-(oxan-4-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]spiro[3H-furo[3,4-c]pyridine-1,4'-oxane]-7-yl]-3-methylbutan-1-ol is sourced from PubChem (CID 123313936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).