2-methyl-N-[6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]-4-(trifluoromethoxy)benzamide

C33H35F3N4O3 — CID 66700927

About 2-methyl-N-[6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]-4-(trifluoromethoxy)benzamide

2-methyl-N-[6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 66700927) has the molecular formula C33H35F3N4O3 and a molecular weight of 592.66 g/mol. Its IUPAC name is 2-methyl-N-[6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: 2-methyl-N-[6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]-4-(trifluoromethoxy)benzamide
• PubChem CID: 66700927
• Molecular Formula: C33H35F3N4O3
• Molecular Weight: 592.66 g/mol
• Exact Mass: 592.27
• IUPAC Name: 2-methyl-N-[6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]-4-(trifluoromethoxy)benzamide
• SMILES: Cc1cc(OC(F)(F)F)ccc1C(=O)NC1CCc2ccc(C(=O)N3CCC4(CC3)CCN(c3ccncc3)CC4)cc21
• InChI: InChI=1S/C33H35F3N4O3/c1-22-20-26(43-33(34,35)36)5-6-27(22)30(41)38-29-7-4-23-2-3-24(21-28(23)29)31(42)40-18-12-32(13-19-40)10-16-39(17-11-32)25-8-14-37-15-9-25/h2-3,5-6,8-9,14-15,20-21,29H,4,7,10-13,16-19H2,1H3,(H,38,41)
• InChIKey: BJRREXOVXNYQCC-UHFFFAOYSA-N
• XLogP: 6.23
• TPSA: 74.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.66
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]-4-(trifluoromethoxy)benzamide?

The IUPAC name of 2-methyl-N-[6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]-4-(trifluoromethoxy)benzamide (CID 66700927) is 2-methyl-N-[6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]-4-(trifluoromethoxy)benzamide.

What is the SMILES notation for 2-methyl-N-[6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]-4-(trifluoromethoxy)benzamide?

The canonical SMILES for 2-methyl-N-[6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]-4-(trifluoromethoxy)benzamide is Cc1cc(OC(F)(F)F)ccc1C(=O)NC1CCc2ccc(C(=O)N3CCC4(CC3)CCN(c3ccncc3)CC4)cc21.

What is the InChIKey of 2-methyl-N-[6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]-4-(trifluoromethoxy)benzamide?

The InChIKey is BJRREXOVXNYQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35F3N4O3/c1-22-20-26(43-33(34,35)36)5-6-27(22)30(41)38-29-7-4-23-2-3-24(21-28(23)29)31(42)40-18-12-32(13-19-40)10-16-39(17-11-32)25-8-14-37-15-9-25/h2-3,5-6,8-9,14-15,20-21,29H,4,7,10-13,16-19H2,1H3,(H,38,41).

What are the key properties of 2-methyl-N-[6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]-4-(trifluoromethoxy)benzamide?

2-methyl-N-[6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 592.66 g/mol, XLogP of 6.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-N-[6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-2,3-dihydro-1H-inden-1-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 66700927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).