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

C34H33ClF5N3O2 — CID 46935388

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

2-chloro-N-[6-[9-[(2,6-difluorophenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide (PubChem CID 46935388) has the molecular formula C34H33ClF5N3O2 and a molecular weight of 646.10 g/mol. Its IUPAC name is 2-chloro-N-[6-[9-[(2,6-difluorophenyl)methyl]-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-[(2,6-difluorophenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide
• PubChem CID: 46935388
• Molecular Formula: C34H33ClF5N3O2
• Molecular Weight: 646.10 g/mol
• Exact Mass: 645.22
• IUPAC Name: 2-chloro-N-[6-[9-[(2,6-difluorophenyl)methyl]-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(Cc5c(F)cccc5F)CC4)CC3)cc21)c1cc(C(F)(F)F)ccc1Cl
• InChI: InChI=1S/C34H33ClF5N3O2/c35-27-8-7-23(34(38,39)40)19-25(27)31(44)41-30-9-6-21-4-5-22(18-24(21)30)32(45)43-16-12-33(13-17-43)10-14-42(15-11-33)20-26-28(36)2-1-3-29(26)37/h1-5,7-8,18-19,30H,6,9-17,20H2,(H,41,44)
• InChIKey: IRDQPFRXQBGAEK-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.10
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[6-[9-[(2,6-difluorophenyl)methyl]-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-[(2,6-difluorophenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide (CID 46935388) is 2-chloro-N-[6-[9-[(2,6-difluorophenyl)methyl]-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-[(2,6-difluorophenyl)methyl]-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-[(2,6-difluorophenyl)methyl]-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(Cc5c(F)cccc5F)CC4)CC3)cc21)c1cc(C(F)(F)F)ccc1Cl.

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

The InChIKey is IRDQPFRXQBGAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33ClF5N3O2/c35-27-8-7-23(34(38,39)40)19-25(27)31(44)41-30-9-6-21-4-5-22(18-24(21)30)32(45)43-16-12-33(13-17-43)10-14-42(15-11-33)20-26-28(36)2-1-3-29(26)37/h1-5,7-8,18-19,30H,6,9-17,20H2,(H,41,44).

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

2-chloro-N-[6-[9-[(2,6-difluorophenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide has a molecular weight of 646.10 g/mol, XLogP of 7.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[6-[9-[(2,6-difluorophenyl)methyl]-3,9-diazaspiro[5.5]undecane-3-carbonyl]-2,3-dihydro-1H-inden-1-yl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 46935388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).