1-[4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazol-5-yl]-3-[(2S)-oxan-2-yl]propan-1-one

C36H38F3N3O4 — CID 160997712

About 1-[4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazol-5-yl]-3-[(2S)-oxan-2-yl]propan-1-one

1-[4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazol-5-yl]-3-[(2S)-oxan-2-yl]propan-1-one (PubChem CID 160997712) has the molecular formula C36H38F3N3O4 and a molecular weight of 633.71 g/mol. Its IUPAC name is 1-[4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazol-5-yl]-3-[(2S)-oxan-2-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazol-5-yl]-3-[(2S)-oxan-2-yl]propan-1-one
• PubChem CID: 160997712
• Molecular Formula: C36H38F3N3O4
• Molecular Weight: 633.71 g/mol
• Exact Mass: 633.28
• IUPAC Name: 1-[4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazol-5-yl]-3-[(2S)-oxan-2-yl]propan-1-one
• SMILES: Cc1c(C(=O)CC[C@@H]2CCCCO2)ccc2nn(CC3CCN(C(=O)c4ccc(Oc5ccc(C(F)(F)F)cc5)cc4)CC3)cc12
• InChI: InChI=1S/C36H38F3N3O4/c1-24-31(34(43)16-13-28-4-2-3-21-45-28)14-15-33-32(24)23-42(40-33)22-25-17-19-41(20-18-25)35(44)26-5-9-29(10-6-26)46-30-11-7-27(8-12-30)36(37,38)39/h5-12,14-15,23,25,28H,2-4,13,16-22H2,1H3/t28-/m0/s1
• InChIKey: XLVVDGQHFGSTJX-NDEPHWFRSA-N
• XLogP: 8.24
• TPSA: 73.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.71
LogP ≤ 5	8.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazol-5-yl]-3-[(2S)-oxan-2-yl]propan-1-one?

The IUPAC name of 1-[4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazol-5-yl]-3-[(2S)-oxan-2-yl]propan-1-one (CID 160997712) is 1-[4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazol-5-yl]-3-[(2S)-oxan-2-yl]propan-1-one.

What is the SMILES notation for 1-[4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazol-5-yl]-3-[(2S)-oxan-2-yl]propan-1-one?

The canonical SMILES for 1-[4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazol-5-yl]-3-[(2S)-oxan-2-yl]propan-1-one is Cc1c(C(=O)CC[C@@H]2CCCCO2)ccc2nn(CC3CCN(C(=O)c4ccc(Oc5ccc(C(F)(F)F)cc5)cc4)CC3)cc12.

What is the InChIKey of 1-[4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazol-5-yl]-3-[(2S)-oxan-2-yl]propan-1-one?

The InChIKey is XLVVDGQHFGSTJX-NDEPHWFRSA-N. The full InChI is InChI=1S/C36H38F3N3O4/c1-24-31(34(43)16-13-28-4-2-3-21-45-28)14-15-33-32(24)23-42(40-33)22-25-17-19-41(20-18-25)35(44)26-5-9-29(10-6-26)46-30-11-7-27(8-12-30)36(37,38)39/h5-12,14-15,23,25,28H,2-4,13,16-22H2,1H3/t28-/m0/s1.

What are the key properties of 1-[4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazol-5-yl]-3-[(2S)-oxan-2-yl]propan-1-one?

1-[4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazol-5-yl]-3-[(2S)-oxan-2-yl]propan-1-one has a molecular weight of 633.71 g/mol, XLogP of 8.24, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-methyl-2-[[1-[4-[4-(trifluoromethyl)phenoxy]benzoyl]piperidin-4-yl]methyl]indazol-5-yl]-3-[(2S)-oxan-2-yl]propan-1-one is sourced from PubChem (CID 160997712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).