2-chloro-N-[6-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide

C33H34ClF3N4O2 — CID 46935391

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

2-chloro-N-[6-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide (PubChem CID 46935391) has the molecular formula C33H34ClF3N4O2 and a molecular weight of 611.11 g/mol. Its IUPAC name is 2-chloro-N-[6-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[6-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide
• PubChem CID: 46935391
• Molecular Formula: C33H34ClF3N4O2
• Molecular Weight: 611.11 g/mol
• Exact Mass: 610.23
• IUPAC Name: 2-chloro-N-[6-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide
• SMILES: O=C(NC1CCc2ccc(C(=O)N3CCC4(CCN(Cc5ccncc5)CC4)CC3)cc21)c1cc(C(F)(F)F)ccc1Cl
• InChI: InChI=1S/C33H34ClF3N4O2/c34-28-5-4-25(33(35,36)37)20-27(28)30(42)39-29-6-3-23-1-2-24(19-26(23)29)31(43)41-17-11-32(12-18-41)9-15-40(16-10-32)21-22-7-13-38-14-8-22/h1-2,4-5,7-8,13-14,19-20,29H,3,6,9-12,15-18,21H2,(H,39,42)
• InChIKey: AUVWAIKNWHHCAX-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 65.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.11
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 2-chloro-N-[6-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide (CID 46935391) is 2-chloro-N-[6-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide.

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

The canonical SMILES for 2-chloro-N-[6-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide is O=C(NC1CCc2ccc(C(=O)N3CCC4(CCN(Cc5ccncc5)CC4)CC3)cc21)c1cc(C(F)(F)F)ccc1Cl.

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

The InChIKey is AUVWAIKNWHHCAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClF3N4O2/c34-28-5-4-25(33(35,36)37)20-27(28)30(42)39-29-6-3-23-1-2-24(19-26(23)29)31(43)41-17-11-32(12-18-41)9-15-40(16-10-32)21-22-7-13-38-14-8-22/h1-2,4-5,7-8,13-14,19-20,29H,3,6,9-12,15-18,21H2,(H,39,42).

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

2-chloro-N-[6-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 611.11 g/mol, XLogP of 6.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[6-[9-(pyridin-4-ylmethyl)-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 46935391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).