5-chloro-N-[6-[8-[(3,4-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]-2-fluorobenzamide

C32H31ClF3N3O2 — CID 46935435

About 5-chloro-N-[6-[8-[(3,4-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]-2-fluorobenzamide

5-chloro-N-[6-[8-[(3,4-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]-2-fluorobenzamide (PubChem CID 46935435) has the molecular formula C32H31ClF3N3O2 and a molecular weight of 582.07 g/mol. Its IUPAC name is 5-chloro-N-[6-[8-[(3,4-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-chloro-N-[6-[8-[(3,4-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]-2-fluorobenzamide
• PubChem CID: 46935435
• Molecular Formula: C32H31ClF3N3O2
• Molecular Weight: 582.07 g/mol
• Exact Mass: 581.21
• IUPAC Name: 5-chloro-N-[6-[8-[(3,4-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]-2-fluorobenzamide
• SMILES: O=C(NC1CCc2ccc(C(=O)N3CCC4(CCN(Cc5ccc(F)c(F)c5)CC4)C3)cc21)c1cc(Cl)ccc1F
• InChI: InChI=1S/C32H31ClF3N3O2/c33-23-5-7-26(34)25(17-23)30(40)37-29-8-4-21-2-3-22(16-24(21)29)31(41)39-14-11-32(19-39)9-12-38(13-10-32)18-20-1-6-27(35)28(36)15-20/h1-3,5-7,15-17,29H,4,8-14,18-19H2,(H,37,40)
• InChIKey: VOYBGKJJDFCBCT-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 52.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.07
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[6-[8-[(3,4-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]-2-fluorobenzamide?

The IUPAC name of 5-chloro-N-[6-[8-[(3,4-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]-2-fluorobenzamide (CID 46935435) is 5-chloro-N-[6-[8-[(3,4-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]-2-fluorobenzamide.

What is the SMILES notation for 5-chloro-N-[6-[8-[(3,4-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]-2-fluorobenzamide?

The canonical SMILES for 5-chloro-N-[6-[8-[(3,4-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]-2-fluorobenzamide is O=C(NC1CCc2ccc(C(=O)N3CCC4(CCN(Cc5ccc(F)c(F)c5)CC4)C3)cc21)c1cc(Cl)ccc1F.

What is the InChIKey of 5-chloro-N-[6-[8-[(3,4-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]-2-fluorobenzamide?

The InChIKey is VOYBGKJJDFCBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClF3N3O2/c33-23-5-7-26(34)25(17-23)30(40)37-29-8-4-21-2-3-22(16-24(21)29)31(41)39-14-11-32(19-39)9-12-38(13-10-32)18-20-1-6-27(35)28(36)15-20/h1-3,5-7,15-17,29H,4,8-14,18-19H2,(H,37,40).

What are the key properties of 5-chloro-N-[6-[8-[(3,4-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]-2-fluorobenzamide?

5-chloro-N-[6-[8-[(3,4-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]-2-fluorobenzamide has a molecular weight of 582.07 g/mol, XLogP of 6.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[6-[8-[(3,4-difluorophenyl)methyl]-2,8-diazaspiro[4.5]decane-2-carbonyl]-2,3-dihydro-1H-inden-1-yl]-2-fluorobenzamide is sourced from PubChem (CID 46935435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).