4-[(1R)-1-[2-(3,5-difluorophenyl)-3-oxo-8-propyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide

C33H41F2N7O2 — CID 53469625

About 4-[(1R)-1-[2-(3,5-difluorophenyl)-3-oxo-8-propyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide

4-[(1R)-1-[2-(3,5-difluorophenyl)-3-oxo-8-propyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (PubChem CID 53469625) has the molecular formula C33H41F2N7O2 and a molecular weight of 605.73 g/mol. Its IUPAC name is 4-[(1R)-1-[2-(3,5-difluorophenyl)-3-oxo-8-propyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[(1R)-1-[2-(3,5-difluorophenyl)-3-oxo-8-propyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
• PubChem CID: 53469625
• Molecular Formula: C33H41F2N7O2
• Molecular Weight: 605.73 g/mol
• Exact Mass: 605.33
• IUPAC Name: 4-[(1R)-1-[2-(3,5-difluorophenyl)-3-oxo-8-propyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide
• SMILES: CCCC1CCC2(CC1)N=C(c1cc(F)cc(F)c1)C(=O)N2[C@H](CCC(C)(C)C)c1ccc(C(=O)NCc2nn[nH]n2)cc1
• InChI: InChI=1S/C33H41F2N7O2/c1-5-6-21-11-15-33(16-12-21)37-29(24-17-25(34)19-26(35)18-24)31(44)42(33)27(13-14-32(2,3)4)22-7-9-23(10-8-22)30(43)36-20-28-38-40-41-39-28/h7-10,17-19,21,27H,5-6,11-16,20H2,1-4H3,(H,36,43)(H,38,39,40,41)/t21?,27-,33?/m1/s1
• InChIKey: IFQWOYSYLAKOGY-IZOCZUFSSA-N
• XLogP: 6.29
• TPSA: 116.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.73
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[2-(3,5-difluorophenyl)-3-oxo-8-propyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?

The IUPAC name of 4-[(1R)-1-[2-(3,5-difluorophenyl)-3-oxo-8-propyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide (CID 53469625) is 4-[(1R)-1-[2-(3,5-difluorophenyl)-3-oxo-8-propyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide.

What is the SMILES notation for 4-[(1R)-1-[2-(3,5-difluorophenyl)-3-oxo-8-propyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?

The canonical SMILES for 4-[(1R)-1-[2-(3,5-difluorophenyl)-3-oxo-8-propyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is CCCC1CCC2(CC1)N=C(c1cc(F)cc(F)c1)C(=O)N2[C@H](CCC(C)(C)C)c1ccc(C(=O)NCc2nn[nH]n2)cc1.

What is the InChIKey of 4-[(1R)-1-[2-(3,5-difluorophenyl)-3-oxo-8-propyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?

The InChIKey is IFQWOYSYLAKOGY-IZOCZUFSSA-N. The full InChI is InChI=1S/C33H41F2N7O2/c1-5-6-21-11-15-33(16-12-21)37-29(24-17-25(34)19-26(35)18-24)31(44)42(33)27(13-14-32(2,3)4)22-7-9-23(10-8-22)30(43)36-20-28-38-40-41-39-28/h7-10,17-19,21,27H,5-6,11-16,20H2,1-4H3,(H,36,43)(H,38,39,40,41)/t21?,27-,33?/m1/s1.

What are the key properties of 4-[(1R)-1-[2-(3,5-difluorophenyl)-3-oxo-8-propyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide?

4-[(1R)-1-[2-(3,5-difluorophenyl)-3-oxo-8-propyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide has a molecular weight of 605.73 g/mol, XLogP of 6.29, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-[2-(3,5-difluorophenyl)-3-oxo-8-propyl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4,4-dimethylpentyl]-N-(2H-tetrazol-5-ylmethyl)benzamide is sourced from PubChem (CID 53469625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).