5-chloro-N-[3,3-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,2-dihydroinden-1-yl]-2-(trifluoromethyl)benzamide

C34H36ClF3N4O2 — CID 66700755

About 5-chloro-N-[3,3-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,2-dihydroinden-1-yl]-2-(trifluoromethyl)benzamide

5-chloro-N-[3,3-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,2-dihydroinden-1-yl]-2-(trifluoromethyl)benzamide (PubChem CID 66700755) has the molecular formula C34H36ClF3N4O2 and a molecular weight of 625.14 g/mol. Its IUPAC name is 5-chloro-N-[3,3-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,2-dihydroinden-1-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 5-chloro-N-[3,3-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,2-dihydroinden-1-yl]-2-(trifluoromethyl)benzamide
• PubChem CID: 66700755
• Molecular Formula: C34H36ClF3N4O2
• Molecular Weight: 625.14 g/mol
• Exact Mass: 624.25
• IUPAC Name: 5-chloro-N-[3,3-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,2-dihydroinden-1-yl]-2-(trifluoromethyl)benzamide
• SMILES: CC1(C)CC(NC(=O)c2cc(Cl)ccc2C(F)(F)F)c2cc(C(=O)N3CCC4(CC3)CCN(c3ccncc3)CC4)ccc21
• InChI: InChI=1S/C34H36ClF3N4O2/c1-32(2)21-29(40-30(43)26-20-23(35)4-6-28(26)34(36,37)38)25-19-22(3-5-27(25)32)31(44)42-17-11-33(12-18-42)9-15-41(16-10-33)24-7-13-39-14-8-24/h3-8,13-14,19-20,29H,9-12,15-18,21H2,1-2H3,(H,40,43)
• InChIKey: UPRSVWHCWIKVIL-UHFFFAOYSA-N
• XLogP: 7.43
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.14
LogP ≤ 5	7.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[3,3-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,2-dihydroinden-1-yl]-2-(trifluoromethyl)benzamide?

The IUPAC name of 5-chloro-N-[3,3-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,2-dihydroinden-1-yl]-2-(trifluoromethyl)benzamide (CID 66700755) is 5-chloro-N-[3,3-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,2-dihydroinden-1-yl]-2-(trifluoromethyl)benzamide.

What is the SMILES notation for 5-chloro-N-[3,3-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,2-dihydroinden-1-yl]-2-(trifluoromethyl)benzamide?

The canonical SMILES for 5-chloro-N-[3,3-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,2-dihydroinden-1-yl]-2-(trifluoromethyl)benzamide is CC1(C)CC(NC(=O)c2cc(Cl)ccc2C(F)(F)F)c2cc(C(=O)N3CCC4(CC3)CCN(c3ccncc3)CC4)ccc21.

What is the InChIKey of 5-chloro-N-[3,3-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,2-dihydroinden-1-yl]-2-(trifluoromethyl)benzamide?

The InChIKey is UPRSVWHCWIKVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36ClF3N4O2/c1-32(2)21-29(40-30(43)26-20-23(35)4-6-28(26)34(36,37)38)25-19-22(3-5-27(25)32)31(44)42-17-11-33(12-18-42)9-15-41(16-10-33)24-7-13-39-14-8-24/h3-8,13-14,19-20,29H,9-12,15-18,21H2,1-2H3,(H,40,43).

What are the key properties of 5-chloro-N-[3,3-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,2-dihydroinden-1-yl]-2-(trifluoromethyl)benzamide?

5-chloro-N-[3,3-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,2-dihydroinden-1-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 625.14 g/mol, XLogP of 7.43, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[3,3-dimethyl-6-(9-pyridin-4-yl-3,9-diazaspiro[5.5]undecane-3-carbonyl)-1,2-dihydroinden-1-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 66700755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).