[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-[5-(piperidin-1-ylmethyl)furan-2-yl]methanone

C19H24F3N3O3 — CID 92902957

About [(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-[5-(piperidin-1-ylmethyl)furan-2-yl]methanone

[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-[5-(piperidin-1-ylmethyl)furan-2-yl]methanone (PubChem CID 92902957) has the molecular formula C19H24F3N3O3 and a molecular weight of 399.41 g/mol. Its IUPAC name is [(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-[5-(piperidin-1-ylmethyl)furan-2-yl]methanone.

Molecular Properties

• Compound Name: [(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-[5-(piperidin-1-ylmethyl)furan-2-yl]methanone
• PubChem CID: 92902957
• Molecular Formula: C19H24F3N3O3
• Molecular Weight: 399.41 g/mol
• Exact Mass: 399.18
• IUPAC Name: [(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-[5-(piperidin-1-ylmethyl)furan-2-yl]methanone
• SMILES: O=C(c1ccc(CN2CCCCC2)o1)N1N=C2CCCC[C@H]2[C@]1(O)C(F)(F)F
• InChI: InChI=1S/C19H24F3N3O3/c20-19(21,22)18(27)14-6-2-3-7-15(14)23-25(18)17(26)16-9-8-13(28-16)12-24-10-4-1-5-11-24/h8-9,14,27H,1-7,10-12H2/t14-,18+/m1/s1
• InChIKey: OVWHWPFRXZCGGU-KDOFPFPSSA-N
• XLogP: 3.52
• TPSA: 69.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	399.41
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-[5-(piperidin-1-ylmethyl)furan-2-yl]methanone?

The IUPAC name of [(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-[5-(piperidin-1-ylmethyl)furan-2-yl]methanone (CID 92902957) is [(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-[5-(piperidin-1-ylmethyl)furan-2-yl]methanone.

What is the SMILES notation for [(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-[5-(piperidin-1-ylmethyl)furan-2-yl]methanone?

The canonical SMILES for [(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-[5-(piperidin-1-ylmethyl)furan-2-yl]methanone is O=C(c1ccc(CN2CCCCC2)o1)N1N=C2CCCC[C@H]2[C@]1(O)C(F)(F)F.

What is the InChIKey of [(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-[5-(piperidin-1-ylmethyl)furan-2-yl]methanone?

The InChIKey is OVWHWPFRXZCGGU-KDOFPFPSSA-N. The full InChI is InChI=1S/C19H24F3N3O3/c20-19(21,22)18(27)14-6-2-3-7-15(14)23-25(18)17(26)16-9-8-13(28-16)12-24-10-4-1-5-11-24/h8-9,14,27H,1-7,10-12H2/t14-,18+/m1/s1.

What are the key properties of [(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-[5-(piperidin-1-ylmethyl)furan-2-yl]methanone?

[(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-[5-(piperidin-1-ylmethyl)furan-2-yl]methanone has a molecular weight of 399.41 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,3aR)-3-hydroxy-3-(trifluoromethyl)-4,5,6,7-tetrahydro-3aH-indazol-2-yl]-[5-(piperidin-1-ylmethyl)furan-2-yl]methanone is sourced from PubChem (CID 92902957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).