2-butyl-3-[[4-[5-(2,3-difluorophenyl)-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one

C32H31F2N5O — CID 167634625

About 2-butyl-3-[[4-[5-(2,3-difluorophenyl)-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one

2-butyl-3-[[4-[5-(2,3-difluorophenyl)-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one (PubChem CID 167634625) has the molecular formula C32H31F2N5O and a molecular weight of 539.63 g/mol. Its IUPAC name is 2-butyl-3-[[4-[5-(2,3-difluorophenyl)-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one.

Molecular Properties

• Compound Name: 2-butyl-3-[[4-[5-(2,3-difluorophenyl)-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
• PubChem CID: 167634625
• Molecular Formula: C32H31F2N5O
• Molecular Weight: 539.63 g/mol
• Exact Mass: 539.25
• IUPAC Name: 2-butyl-3-[[4-[5-(2,3-difluorophenyl)-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one
• SMILES: CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2cc(-c3cccc(F)c3F)ccc2-c2cn[nH]n2)cc1
• InChI: InChI=1S/C32H31F2N5O/c1-2-3-9-29-36-32(16-4-5-17-32)31(40)39(29)20-21-10-12-22(13-11-21)26-18-23(24-7-6-8-27(33)30(24)34)14-15-25(26)28-19-35-38-37-28/h6-8,10-15,18-19H,2-5,9,16-17,20H2,1H3,(H,35,37,38)
• InChIKey: PBFFFFWSVAPYJB-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 74.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.63
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-[[4-[5-(2,3-difluorophenyl)-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one?

The IUPAC name of 2-butyl-3-[[4-[5-(2,3-difluorophenyl)-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one (CID 167634625) is 2-butyl-3-[[4-[5-(2,3-difluorophenyl)-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one.

What is the SMILES notation for 2-butyl-3-[[4-[5-(2,3-difluorophenyl)-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one?

The canonical SMILES for 2-butyl-3-[[4-[5-(2,3-difluorophenyl)-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one is CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2cc(-c3cccc(F)c3F)ccc2-c2cn[nH]n2)cc1.

What is the InChIKey of 2-butyl-3-[[4-[5-(2,3-difluorophenyl)-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one?

The InChIKey is PBFFFFWSVAPYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31F2N5O/c1-2-3-9-29-36-32(16-4-5-17-32)31(40)39(29)20-21-10-12-22(13-11-21)26-18-23(24-7-6-8-27(33)30(24)34)14-15-25(26)28-19-35-38-37-28/h6-8,10-15,18-19H,2-5,9,16-17,20H2,1H3,(H,35,37,38).

What are the key properties of 2-butyl-3-[[4-[5-(2,3-difluorophenyl)-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one?

2-butyl-3-[[4-[5-(2,3-difluorophenyl)-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one has a molecular weight of 539.63 g/mol, XLogP of 7.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-3-[[4-[5-(2,3-difluorophenyl)-2-(2H-triazol-4-yl)phenyl]phenyl]methyl]-1,3-diazaspiro[4.4]non-1-en-4-one is sourced from PubChem (CID 167634625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).