4-[(1R)-1-[2-(3-chloro-5-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide

C33H40ClFN6O2 — CID 58353681

About 4-[(1R)-1-[2-(3-chloro-5-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide

4-[(1R)-1-[2-(3-chloro-5-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide (PubChem CID 58353681) has the molecular formula C33H40ClFN6O2 and a molecular weight of 607.17 g/mol. Its IUPAC name is 4-[(1R)-1-[2-(3-chloro-5-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide.

Molecular Properties

• Compound Name: 4-[(1R)-1-[2-(3-chloro-5-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide
• PubChem CID: 58353681
• Molecular Formula: C33H40ClFN6O2
• Molecular Weight: 607.17 g/mol
• Exact Mass: 606.29
• IUPAC Name: 4-[(1R)-1-[2-(3-chloro-5-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide
• SMILES: CC(C)CC[C@H](c1ccc(C(=O)NCC2=NCN=N2)cc1)N1C(=O)C(c2cc(F)cc(Cl)c2)=NC12CCC(C(C)C)CC2
• InChI: InChI=1S/C33H40ClFN6O2/c1-20(2)5-10-28(23-6-8-24(9-7-23)31(42)36-18-29-37-19-38-40-29)41-32(43)30(25-15-26(34)17-27(35)16-25)39-33(41)13-11-22(12-14-33)21(3)4/h6-9,15-17,20-22,28H,5,10-14,18-19H2,1-4H3,(H,36,42)/t22?,28-,33?/m1/s1
• InChIKey: BLQRMHDBBJCFSU-MWJDUVRESA-N
• XLogP: 7.38
• TPSA: 98.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	607.17
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[2-(3-chloro-5-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide?

The IUPAC name of 4-[(1R)-1-[2-(3-chloro-5-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide (CID 58353681) is 4-[(1R)-1-[2-(3-chloro-5-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide.

What is the SMILES notation for 4-[(1R)-1-[2-(3-chloro-5-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide?

The canonical SMILES for 4-[(1R)-1-[2-(3-chloro-5-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide is CC(C)CC[C@H](c1ccc(C(=O)NCC2=NCN=N2)cc1)N1C(=O)C(c2cc(F)cc(Cl)c2)=NC12CCC(C(C)C)CC2.

What is the InChIKey of 4-[(1R)-1-[2-(3-chloro-5-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide?

The InChIKey is BLQRMHDBBJCFSU-MWJDUVRESA-N. The full InChI is InChI=1S/C33H40ClFN6O2/c1-20(2)5-10-28(23-6-8-24(9-7-23)31(42)36-18-29-37-19-38-40-29)41-32(43)30(25-15-26(34)17-27(35)16-25)39-33(41)13-11-22(12-14-33)21(3)4/h6-9,15-17,20-22,28H,5,10-14,18-19H2,1-4H3,(H,36,42)/t22?,28-,33?/m1/s1.

What are the key properties of 4-[(1R)-1-[2-(3-chloro-5-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide?

4-[(1R)-1-[2-(3-chloro-5-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide has a molecular weight of 607.17 g/mol, XLogP of 7.38, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1R)-1-[2-(3-chloro-5-fluorophenyl)-3-oxo-8-propan-2-yl-1,4-diazaspiro[4.5]dec-1-en-4-yl]-4-methylpentyl]-N-(3H-1,2,4-triazol-5-ylmethyl)benzamide is sourced from PubChem (CID 58353681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).