[9-[4-[benzyl(methyl)amino]-3,5-difluorobenzoyl]-5-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl]-(4-tert-butyl-3-iodophenyl)methanone

C35H40F2IN3O3 — CID 171698015

About [9-[4-[benzyl(methyl)amino]-3,5-difluorobenzoyl]-5-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl]-(4-tert-butyl-3-iodophenyl)methanone

[9-[4-[benzyl(methyl)amino]-3,5-difluorobenzoyl]-5-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl]-(4-tert-butyl-3-iodophenyl)methanone (PubChem CID 171698015) has the molecular formula C35H40F2IN3O3 and a molecular weight of 715.62 g/mol. Its IUPAC name is [9-[4-[benzyl(methyl)amino]-3,5-difluorobenzoyl]-5-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl]-(4-tert-butyl-3-iodophenyl)methanone.

Molecular Properties

• Compound Name: [9-[4-[benzyl(methyl)amino]-3,5-difluorobenzoyl]-5-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl]-(4-tert-butyl-3-iodophenyl)methanone
• PubChem CID: 171698015
• Molecular Formula: C35H40F2IN3O3
• Molecular Weight: 715.62 g/mol
• Exact Mass: 715.21
• IUPAC Name: [9-[4-[benzyl(methyl)amino]-3,5-difluorobenzoyl]-5-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl]-(4-tert-butyl-3-iodophenyl)methanone
• SMILES: CN(Cc1ccccc1)c1c(F)cc(C(=O)N2CCC3(CC2)CN(C(=O)c2ccc(C(C)(C)C)c(I)c2)CCC3O)cc1F
• InChI: InChI=1S/C35H40F2IN3O3/c1-34(2,3)26-11-10-24(20-29(26)38)32(43)41-15-12-30(42)35(22-41)13-16-40(17-14-35)33(44)25-18-27(36)31(28(37)19-25)39(4)21-23-8-6-5-7-9-23/h5-11,18-20,30,42H,12-17,21-22H2,1-4H3
• InChIKey: KYBMYQZQNMISKO-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 64.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.62
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [9-[4-[benzyl(methyl)amino]-3,5-difluorobenzoyl]-5-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl]-(4-tert-butyl-3-iodophenyl)methanone?

The IUPAC name of [9-[4-[benzyl(methyl)amino]-3,5-difluorobenzoyl]-5-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl]-(4-tert-butyl-3-iodophenyl)methanone (CID 171698015) is [9-[4-[benzyl(methyl)amino]-3,5-difluorobenzoyl]-5-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl]-(4-tert-butyl-3-iodophenyl)methanone.

What is the SMILES notation for [9-[4-[benzyl(methyl)amino]-3,5-difluorobenzoyl]-5-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl]-(4-tert-butyl-3-iodophenyl)methanone?

The canonical SMILES for [9-[4-[benzyl(methyl)amino]-3,5-difluorobenzoyl]-5-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl]-(4-tert-butyl-3-iodophenyl)methanone is CN(Cc1ccccc1)c1c(F)cc(C(=O)N2CCC3(CC2)CN(C(=O)c2ccc(C(C)(C)C)c(I)c2)CCC3O)cc1F.

What is the InChIKey of [9-[4-[benzyl(methyl)amino]-3,5-difluorobenzoyl]-5-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl]-(4-tert-butyl-3-iodophenyl)methanone?

The InChIKey is KYBMYQZQNMISKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40F2IN3O3/c1-34(2,3)26-11-10-24(20-29(26)38)32(43)41-15-12-30(42)35(22-41)13-16-40(17-14-35)33(44)25-18-27(36)31(28(37)19-25)39(4)21-23-8-6-5-7-9-23/h5-11,18-20,30,42H,12-17,21-22H2,1-4H3.

What are the key properties of [9-[4-[benzyl(methyl)amino]-3,5-difluorobenzoyl]-5-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl]-(4-tert-butyl-3-iodophenyl)methanone?

[9-[4-[benzyl(methyl)amino]-3,5-difluorobenzoyl]-5-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl]-(4-tert-butyl-3-iodophenyl)methanone has a molecular weight of 715.62 g/mol, XLogP of 6.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [9-[4-[benzyl(methyl)amino]-3,5-difluorobenzoyl]-5-hydroxy-2,9-diazaspiro[5.5]undecan-2-yl]-(4-tert-butyl-3-iodophenyl)methanone is sourced from PubChem (CID 171698015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).