3-[[3-chloro-5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1-(4,4-dimethylcyclohexyl)-1-hydroxyurea

C23H26Cl2FN7O2 — CID 89039237

About 3-[[3-chloro-5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1-(4,4-dimethylcyclohexyl)-1-hydroxyurea

3-[[3-chloro-5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1-(4,4-dimethylcyclohexyl)-1-hydroxyurea (PubChem CID 89039237) has the molecular formula C23H26Cl2FN7O2 and a molecular weight of 522.41 g/mol. Its IUPAC name is 3-[[3-chloro-5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1-(4,4-dimethylcyclohexyl)-1-hydroxyurea.

Molecular Properties

• Compound Name: 3-[[3-chloro-5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1-(4,4-dimethylcyclohexyl)-1-hydroxyurea
• PubChem CID: 89039237
• Molecular Formula: C23H26Cl2FN7O2
• Molecular Weight: 522.41 g/mol
• Exact Mass: 521.15
• IUPAC Name: 3-[[3-chloro-5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1-(4,4-dimethylcyclohexyl)-1-hydroxyurea
• SMILES: Cn1nnc(-c2c(F)cc(Cl)cc2-c2cnc(CNC(=O)N(O)C3CCC(C)(C)CC3)c(Cl)c2)n1
• InChI: InChI=1S/C23H26Cl2FN7O2/c1-23(2)6-4-15(5-7-23)33(35)22(34)28-12-19-17(25)8-13(11-27-19)16-9-14(24)10-18(26)20(16)21-29-31-32(3)30-21/h8-11,15,35H,4-7,12H2,1-3H3,(H,28,34)
• InChIKey: BWDKKZKFGBHCDZ-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 109.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.41
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[3-chloro-5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1-(4,4-dimethylcyclohexyl)-1-hydroxyurea?

The IUPAC name of 3-[[3-chloro-5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1-(4,4-dimethylcyclohexyl)-1-hydroxyurea (CID 89039237) is 3-[[3-chloro-5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1-(4,4-dimethylcyclohexyl)-1-hydroxyurea.

What is the SMILES notation for 3-[[3-chloro-5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1-(4,4-dimethylcyclohexyl)-1-hydroxyurea?

The canonical SMILES for 3-[[3-chloro-5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1-(4,4-dimethylcyclohexyl)-1-hydroxyurea is Cn1nnc(-c2c(F)cc(Cl)cc2-c2cnc(CNC(=O)N(O)C3CCC(C)(C)CC3)c(Cl)c2)n1.

What is the InChIKey of 3-[[3-chloro-5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1-(4,4-dimethylcyclohexyl)-1-hydroxyurea?

The InChIKey is BWDKKZKFGBHCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2FN7O2/c1-23(2)6-4-15(5-7-23)33(35)22(34)28-12-19-17(25)8-13(11-27-19)16-9-14(24)10-18(26)20(16)21-29-31-32(3)30-21/h8-11,15,35H,4-7,12H2,1-3H3,(H,28,34).

What are the key properties of 3-[[3-chloro-5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1-(4,4-dimethylcyclohexyl)-1-hydroxyurea?

3-[[3-chloro-5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1-(4,4-dimethylcyclohexyl)-1-hydroxyurea has a molecular weight of 522.41 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-chloro-5-[5-chloro-3-fluoro-2-(2-methyltetrazol-5-yl)phenyl]-2-pyridinyl]methyl]-1-(4,4-dimethylcyclohexyl)-1-hydroxyurea is sourced from PubChem (CID 89039237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).