2-(4-acetylpiperazin-1-yl)-5-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid

C27H29F2N7O5 — CID 58502231

About 2-(4-acetylpiperazin-1-yl)-5-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid

2-(4-acetylpiperazin-1-yl)-5-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid (PubChem CID 58502231) has the molecular formula C27H29F2N7O5 and a molecular weight of 569.57 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)-5-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid.

Molecular Properties

• Compound Name: 2-(4-acetylpiperazin-1-yl)-5-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid
• PubChem CID: 58502231
• Molecular Formula: C27H29F2N7O5
• Molecular Weight: 569.57 g/mol
• Exact Mass: 569.22
• IUPAC Name: 2-(4-acetylpiperazin-1-yl)-5-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid
• SMILES: CC(=O)N1CCN(c2ccc(N(C(=O)n3nnn(-c4c(F)cccc4F)c3=O)C3CCCCC3)cc2C(=O)O)CC1
• InChI: InChI=1S/C27H29F2N7O5/c1-17(37)32-12-14-33(15-13-32)23-11-10-19(16-20(23)25(38)39)34(18-6-3-2-4-7-18)26(40)36-27(41)35(30-31-36)24-21(28)8-5-9-22(24)29/h5,8-11,16,18H,2-4,6-7,12-15H2,1H3,(H,38,39)
• InChIKey: UYTMFCXRCUFPCJ-UHFFFAOYSA-N
• XLogP: 2.88
• TPSA: 133.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.57
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'amidotetrazole', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(4-acetylpiperazin-1-yl)-5-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid?

The IUPAC name of 2-(4-acetylpiperazin-1-yl)-5-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid (CID 58502231) is 2-(4-acetylpiperazin-1-yl)-5-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid.

What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)-5-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid?

The canonical SMILES for 2-(4-acetylpiperazin-1-yl)-5-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid is CC(=O)N1CCN(c2ccc(N(C(=O)n3nnn(-c4c(F)cccc4F)c3=O)C3CCCCC3)cc2C(=O)O)CC1.

What is the InChIKey of 2-(4-acetylpiperazin-1-yl)-5-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid?

The InChIKey is UYTMFCXRCUFPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N7O5/c1-17(37)32-12-14-33(15-13-32)23-11-10-19(16-20(23)25(38)39)34(18-6-3-2-4-7-18)26(40)36-27(41)35(30-31-36)24-21(28)8-5-9-22(24)29/h5,8-11,16,18H,2-4,6-7,12-15H2,1H3,(H,38,39).

What are the key properties of 2-(4-acetylpiperazin-1-yl)-5-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid?

2-(4-acetylpiperazin-1-yl)-5-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid has a molecular weight of 569.57 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-acetylpiperazin-1-yl)-5-[cyclohexyl-[4-(2,6-difluorophenyl)-5-oxotetrazole-1-carbonyl]amino]benzoic acid is sourced from PubChem (CID 58502231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).